============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 15 1.000 32.858 44.869 9.805 -99.200 -91.000 HIS 22 0.900 28.859 53.101 17.828 -99.200 -91.000 HIS 71 0.900 43.377 41.569 13.718 -99.200 -91.000 HIS 92 0.900 45.154 35.545 6.741 -99.200 -91.000 PHE 98 1.000 52.767 39.396 17.846 -99.200 -91.000 HIS 102 0.900 50.789 43.255 24.073 -99.200 -91.000 PHE 105 1.000 39.163 43.047 24.219 -99.200 -91.000 PHE 113 1.000 40.112 38.353 16.878 -99.200 -91.000 PHE 114 1.000 36.024 39.780 9.832 -99.200 -91.000 TYR 117 0.840 31.368 29.610 5.285 -99.200 -91.000 TYR 120 0.840 32.696 27.620 -0.275 -99.200 -91.000 PHE 126 1.000 43.219 29.885 -3.138 -99.200 -91.000 TYR 129 0.840 42.954 32.956 2.992 -99.200 -91.000 TYR 139 0.840 46.031 32.481 19.793 -99.200 -91.000 HIS 153 0.900 30.232 38.231 25.716 -99.200 -91.000 TRP 167 1.040 38.815 37.654 -3.388 -99.200 -91.000 TRP6 167 1.020 38.690 35.332 -3.803 -99.200 -91.000 PHE 192 1.000 19.548 44.930 17.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yutA1 ARG 2 HA 0.05 0.10 0.38 -0.75 4.34 4.11 2yutA1 ARG 2 HB2 0.03 -0.04 0.12 -0.04 1.90 1.98 2yutA1 ARG 2 HB3 0.03 -0.09 0.23 -0.04 1.80 1.92 2yutA1 ARG 2 HG2 0.01 -0.12 -0.26 -0.04 1.67 1.26 2yutA1 ARG 2 HG3 0.02 0.04 -0.01 -0.04 1.67 1.68 2yutA1 ARG 2 HD2 0.01 0.38 -0.13 -0.04 3.22 3.44 2yutA1 ARG 2 HD3 0.00 0.26 -0.11 -0.04 3.22 3.33 2yutA1 VAL 3 H 0.03 0.66 0.30 -0.55 8.24 8.68 2yutA1 VAL 3 HA -0.01 0.30 1.23 -0.75 4.13 4.90 2yutA1 VAL 3 HB 0.01 -0.06 0.01 -0.04 2.12 2.05 2yutA1 VAL 3 HG13 -0.02 -0.03 -0.24 -0.04 0.97 0.64 2yutA1 VAL 3 HG23 -0.13 0.00 -0.16 -0.04 0.95 0.62 2yutA1 LEU 4 H -0.00 0.63 0.41 -0.55 8.37 8.86 2yutA1 LEU 4 HA 0.00 0.31 1.09 -0.75 4.35 5.00 2yutA1 LEU 4 HB2 -0.01 0.10 -0.02 -0.04 1.64 1.68 2yutA1 LEU 4 HB3 -0.01 -0.00 0.17 -0.04 1.64 1.76 2yutA1 LEU 4 HG 0.01 -0.16 -0.40 -0.04 1.64 1.05 2yutA1 LEU 4 HD13 0.01 0.03 -0.19 -0.04 0.93 0.74 2yutA1 LEU 4 HD23 0.00 0.00 -0.13 -0.04 0.89 0.73 2yutA1 ILE 5 H 0.01 0.69 0.30 -0.55 8.25 8.70 2yutA1 ILE 5 HA -0.04 0.22 1.13 -0.75 4.18 4.74 2yutA1 ILE 5 HB 0.02 -0.07 0.20 -0.04 1.89 1.99 2yutA1 ILE 5 HG12 0.02 0.06 -0.26 -0.04 1.49 1.27 2yutA1 ILE 5 HG13 0.06 -0.00 -0.18 -0.04 1.21 1.05 2yutA1 ILE 5 HG23 0.01 0.01 -0.11 -0.04 0.93 0.79 2yutA1 ILE 5 HD13 -0.06 0.02 -0.16 -0.04 0.88 0.65 2yutA1 THR 6 H -0.01 0.46 0.22 -0.55 8.28 8.40 2yutA1 THR 6 HA -0.00 0.10 0.79 -0.75 4.39 4.53 2yutA1 THR 6 HB -0.02 -0.09 0.01 -0.04 4.32 4.17 2yutA1 THR 6 HG23 0.10 0.03 -0.11 -0.04 1.22 1.21 2yutA1 GLY 7 H -0.05 0.20 0.17 -0.55 8.43 8.21 2yutA1 GLY 7 HA2 -0.06 -0.12 0.40 -0.51 4.01 3.72 2yutA1 GLY 7 HA3 -0.10 0.30 0.31 -0.51 4.01 4.01 2yutA1 ALA 8 H -0.01 0.57 -0.07 -0.55 8.40 8.35 2yutA1 ALA 8 HA 0.02 0.07 0.15 -0.75 4.34 3.82 2yutA1 ALA 8 HB3 0.01 0.07 -0.03 -0.04 1.41 1.42 2yutA1 THR 9 H -0.01 -0.02 -0.33 -0.55 8.28 7.38 2yutA1 THR 9 HA 0.00 0.22 0.43 -0.75 4.39 4.29 2yutA1 THR 9 HB -0.00 0.01 0.09 -0.04 4.32 4.38 2yutA1 THR 9 HG23 0.00 0.02 -0.17 -0.04 1.22 1.04 2yutA1 GLY 10 H -0.01 0.46 -0.47 -0.55 8.43 7.87 2yutA1 GLY 10 HA2 -0.01 0.11 0.65 -0.51 4.01 4.26 2yutA1 GLY 10 HA3 -0.02 0.06 0.37 -0.51 4.01 3.91 2yutA1 GLY 11 H -0.00 0.06 0.18 -0.55 8.43 8.13 2yutA1 GLY 11 HA2 0.01 0.17 0.45 -0.51 4.01 4.13 2yutA1 GLY 11 HA3 0.01 -0.01 0.39 -0.51 4.01 3.89 2yutA1 LEU 12 H -0.02 0.08 0.00 -0.55 8.37 7.88 2yutA1 LEU 12 HA -0.03 0.10 0.46 -0.75 4.35 4.12 2yutA1 LEU 12 HB2 -0.11 -0.03 0.08 -0.04 1.64 1.54 2yutA1 LEU 12 HB3 0.06 0.10 -0.13 -0.04 1.64 1.63 2yutA1 LEU 12 HG -0.27 0.09 -0.08 -0.04 1.64 1.34 2yutA1 LEU 12 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.82 2yutA1 LEU 12 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 2yutA1 GLY 13 H 0.02 0.05 -0.21 -0.55 8.43 7.74 2yutA1 GLY 13 HA2 0.17 0.05 0.25 -0.51 4.01 3.98 2yutA1 GLY 13 HA3 0.04 0.27 0.17 -0.51 4.01 3.99 2yutA1 GLY 14 H 0.03 0.38 -0.38 -0.55 8.43 7.91 2yutA1 GLY 14 HA2 0.04 0.09 0.44 -0.51 4.01 4.06 2yutA1 GLY 14 HA3 0.02 0.07 0.26 -0.51 4.01 3.84 2yutA1 ALA 15 H 0.00 0.30 -0.29 -0.55 8.40 7.87 2yutA1 ALA 15 HA -0.04 0.02 0.39 -0.75 4.34 3.96 2yutA1 ALA 15 HB3 -0.14 0.00 -0.06 -0.04 1.41 1.17 2yutA1 PHE 16 H 0.12 0.53 -0.15 -0.55 8.34 8.29 2yutA1 PHE 16 HA 0.03 0.03 0.38 -0.75 4.62 4.31 2yutA1 PHE 16 HB2 0.02 0.08 0.09 -0.04 3.15 3.29 2yutA1 PHE 16 HB3 0.03 0.03 -0.11 -0.04 3.06 2.97 2yutA1 PHE 16 HD2 0.02 0.05 -0.18 -0.04 7.28 7.13 2yutA1 PHE 16 HE2 0.06 -0.02 -0.11 -0.04 7.38 7.27 2yutA1 PHE 16 HZ 0.27 -0.00 -0.10 -0.04 7.32 7.45 2yutA1 ALA 17 H 0.14 0.49 -0.24 -0.55 8.40 8.24 2yutA1 ALA 17 HA 0.10 0.05 0.28 -0.75 4.34 4.01 2yutA1 ALA 17 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 2yutA1 ARG 18 H 0.04 0.48 -0.15 -0.55 8.46 8.27 2yutA1 ARG 18 HA 0.03 0.09 0.46 -0.75 4.34 4.16 2yutA1 ARG 18 HB2 -0.00 0.03 0.11 -0.04 1.90 2.00 2yutA1 ARG 18 HB3 0.00 -0.04 0.03 -0.04 1.80 1.75 2yutA1 ARG 18 HG2 0.01 0.01 -0.01 -0.04 1.67 1.65 2yutA1 ARG 18 HG3 0.01 0.16 0.07 -0.04 1.67 1.87 2yutA1 ARG 18 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.08 2yutA1 ARG 18 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2yutA1 ALA 19 H 0.03 0.42 -0.30 -0.55 8.40 8.00 2yutA1 ALA 19 HA 0.01 0.02 0.46 -0.75 4.34 4.08 2yutA1 ALA 19 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 2yutA1 LEU 20 H 0.09 0.34 -0.45 -0.55 8.37 7.81 2yutA1 LEU 20 HA 0.20 0.15 0.87 -0.75 4.35 4.83 2yutA1 LEU 20 HB2 0.12 0.09 -0.01 -0.04 1.64 1.80 2yutA1 LEU 20 HB3 0.15 -0.07 0.08 -0.04 1.64 1.76 2yutA1 LEU 20 HG 0.16 -0.05 -0.27 -0.04 1.64 1.44 2yutA1 LEU 20 HD13 0.13 -0.02 -0.13 -0.04 0.93 0.87 2yutA1 LEU 20 HD23 0.04 0.01 -0.07 -0.04 0.89 0.82 2yutA1 LYS 21 H 0.06 0.25 -0.26 -0.55 8.42 7.92 2yutA1 LYS 21 HA 0.06 0.08 0.34 -0.75 4.32 4.04 2yutA1 LYS 21 HB2 0.02 0.15 0.18 -0.04 1.87 2.18 2yutA1 LYS 21 HB3 0.03 -0.01 0.19 -0.04 1.79 1.97 2yutA1 LYS 21 HG2 0.02 0.24 0.09 -0.04 1.46 1.77 2yutA1 LYS 21 HG3 0.01 -0.05 -0.12 -0.04 1.46 1.26 2yutA1 LYS 21 HD2 0.01 -0.05 0.06 -0.04 1.69 1.67 2yutA1 LYS 21 HD3 0.00 -0.09 0.01 -0.04 1.68 1.57 2yutA1 LYS 21 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 2yutA1 LYS 21 HE3 0.01 0.11 0.06 -0.04 2.99 3.13 2yutA1 GLY 22 H 0.01 0.03 -0.48 -0.55 8.43 7.45 2yutA1 GLY 22 HA2 -0.06 0.08 0.49 -0.51 4.01 4.02 2yutA1 GLY 22 HA3 -0.14 -0.08 0.28 -0.51 4.01 3.56 2yutA1 HIS 23 H 0.09 0.46 -0.34 -0.55 8.41 8.08 2yutA1 HIS 23 HA 0.02 0.12 0.70 -0.75 4.63 4.71 2yutA1 HIS 23 HB2 0.03 0.12 -0.02 -0.04 3.26 3.35 2yutA1 HIS 23 HB3 0.03 -0.07 0.05 -0.04 3.20 3.16 2yutA1 HIS 23 HD2 0.03 0.03 0.03 -0.04 6.97 7.02 2yutA1 HIS 23 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.66 2yutA1 ASP 24 H 0.15 0.18 0.10 -0.55 8.40 8.29 2yutA1 ASP 24 HA 0.05 0.13 0.64 -0.75 4.63 4.69 2yutA1 ASP 24 HB2 0.05 -0.01 0.15 -0.04 2.71 2.86 2yutA1 ASP 24 HB3 0.06 0.03 0.30 -0.04 2.70 3.05 2yutA1 LEU 25 H 0.05 0.41 0.09 -0.55 8.37 8.37 2yutA1 LEU 25 HA 0.05 0.21 0.91 -0.75 4.35 4.76 2yutA1 LEU 25 HB2 0.08 0.11 -0.14 -0.04 1.64 1.65 2yutA1 LEU 25 HB3 0.05 -0.01 0.02 -0.04 1.64 1.65 2yutA1 LEU 25 HG 0.04 -0.10 -0.28 -0.04 1.64 1.26 2yutA1 LEU 25 HD13 0.06 0.02 -0.14 -0.04 0.93 0.82 2yutA1 LEU 25 HD23 0.06 -0.01 -0.20 -0.04 0.89 0.70 2yutA1 LEU 26 H 0.02 0.85 0.46 -0.55 8.37 9.16 2yutA1 LEU 26 HA 0.02 0.11 1.02 -0.75 4.35 4.74 2yutA1 LEU 26 HB2 0.01 -0.01 0.18 -0.04 1.64 1.77 2yutA1 LEU 26 HB3 0.01 -0.05 0.00 -0.04 1.64 1.56 2yutA1 LEU 26 HG 0.01 -0.01 -0.11 -0.04 1.64 1.49 2yutA1 LEU 26 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.72 2yutA1 LEU 26 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 2yutA1 LEU 27 H 0.01 0.85 0.34 -0.55 8.37 9.03 2yutA1 LEU 27 HA 0.01 0.22 1.09 -0.75 4.35 4.91 2yutA1 LEU 27 HB2 0.01 -0.03 -0.00 -0.04 1.64 1.59 2yutA1 LEU 27 HB3 0.02 -0.11 -0.03 -0.04 1.64 1.47 2yutA1 LEU 27 HG 0.02 0.04 -0.30 -0.04 1.64 1.37 2yutA1 LEU 27 HD13 0.02 -0.01 -0.22 -0.04 0.93 0.68 2yutA1 LEU 27 HD23 0.03 0.05 -0.18 -0.04 0.89 0.75 2yutA1 SER 28 H 0.01 0.62 0.38 -0.55 8.46 8.92 2yutA1 SER 28 HA 0.01 0.18 0.79 -0.75 4.49 4.71 2yutA1 SER 28 HB2 0.01 0.13 -0.15 -0.04 3.95 3.91 2yutA1 SER 28 HB3 0.02 -0.14 0.05 -0.04 3.93 3.81 2yutA1 GLY 29 H 0.00 0.42 0.23 -0.55 8.43 8.54 2yutA1 GLY 29 HA2 -0.01 0.01 0.53 -0.51 4.01 4.03 2yutA1 GLY 29 HA3 -0.01 -0.03 0.33 -0.51 4.01 3.80 2yutA1 ARG 30 H -0.01 0.07 0.19 -0.55 8.46 8.16 2yutA1 ARG 30 HA 0.00 0.22 0.81 -0.75 4.34 4.62 2yutA1 ARG 30 HB2 -0.01 -0.03 0.16 -0.04 1.90 1.97 2yutA1 ARG 30 HB3 0.00 0.04 0.03 -0.04 1.80 1.83 2yutA1 ARG 30 HG2 0.01 0.11 0.03 -0.04 1.67 1.77 2yutA1 ARG 30 HG3 -0.01 -0.06 0.09 -0.04 1.67 1.65 2yutA1 ARG 30 HD2 0.00 0.03 0.03 -0.04 3.22 3.24 2yutA1 ARG 30 HD3 0.00 -0.05 0.06 -0.04 3.22 3.19 2yutA1 ARG 31 H -0.00 0.04 0.05 -0.55 8.46 7.99 2yutA1 ARG 31 HA 0.00 0.14 0.60 -0.75 4.34 4.33 2yutA1 ARG 31 HB2 -0.00 -0.00 0.19 -0.04 1.90 2.05 2yutA1 ARG 31 HB3 0.00 -0.09 0.10 -0.04 1.80 1.78 2yutA1 ARG 31 HG2 0.00 0.06 0.05 -0.04 1.67 1.74 2yutA1 ARG 31 HG3 0.00 0.03 0.01 -0.04 1.67 1.67 2yutA1 ARG 31 HD2 0.00 0.08 0.03 -0.04 3.22 3.29 2yutA1 ARG 31 HD3 -0.00 -0.08 0.06 -0.04 3.22 3.16 2yutA1 ALA 32 H 0.00 0.36 0.22 -0.55 8.40 8.43 2yutA1 ALA 32 HA 0.00 0.07 0.23 -0.75 4.34 3.89 2yutA1 ALA 32 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 2yutA1 GLY 33 H 0.00 0.09 -0.11 -0.55 8.43 7.86 2yutA1 GLY 33 HA2 0.00 0.13 0.39 -0.51 4.01 4.03 2yutA1 GLY 33 HA3 0.00 0.06 0.28 -0.51 4.01 3.85 2yutA1 ALA 34 H 0.00 0.05 -0.16 -0.55 8.40 7.75 2yutA1 ALA 34 HA 0.00 0.08 0.35 -0.75 4.34 4.03 2yutA1 ALA 34 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2yutA1 LEU 35 H 0.00 0.45 -0.33 -0.55 8.37 7.95 2yutA1 LEU 35 HA 0.01 0.01 0.24 -0.75 4.35 3.86 2yutA1 LEU 35 HB2 0.00 -0.11 -0.17 -0.04 1.64 1.33 2yutA1 LEU 35 HB3 0.00 0.13 0.00 -0.04 1.64 1.73 2yutA1 LEU 35 HG 0.01 0.06 -0.38 -0.04 1.64 1.29 2yutA1 LEU 35 HD13 0.01 -0.02 -0.44 -0.04 0.93 0.44 2yutA1 LEU 35 HD23 0.00 0.00 -0.23 -0.04 0.89 0.62 2yutA1 ALA 36 H 0.00 0.65 -0.06 -0.55 8.40 8.45 2yutA1 ALA 36 HA 0.01 0.03 0.38 -0.75 4.34 4.01 2yutA1 ALA 36 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2yutA1 GLU 37 H 0.00 0.40 -0.23 -0.55 8.60 8.23 2yutA1 GLU 37 HA 0.00 0.07 0.47 -0.75 4.29 4.08 2yutA1 GLU 37 HB2 0.00 -0.01 0.07 -0.04 2.09 2.12 2yutA1 GLU 37 HB3 0.00 0.06 0.10 -0.04 1.99 2.11 2yutA1 GLU 37 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.24 2yutA1 GLU 37 HG3 0.00 0.02 -0.19 -0.04 2.34 2.13 2yutA1 LEU 38 H 0.01 0.45 -0.12 -0.55 8.37 8.16 2yutA1 LEU 38 HA 0.01 0.04 0.43 -0.75 4.35 4.08 2yutA1 LEU 38 HB2 0.01 -0.02 0.07 -0.04 1.64 1.66 2yutA1 LEU 38 HB3 0.01 0.06 0.08 -0.04 1.64 1.74 2yutA1 LEU 38 HG 0.02 0.03 -0.32 -0.04 1.64 1.32 2yutA1 LEU 38 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 2yutA1 LEU 38 HD23 0.02 -0.04 -0.10 -0.04 0.89 0.73 2yutA1 ALA 39 H 0.01 0.57 -0.16 -0.55 8.40 8.28 2yutA1 ALA 39 HA 0.02 0.00 0.21 -0.75 4.34 3.82 2yutA1 ALA 39 HB3 0.01 0.05 -0.19 -0.04 1.41 1.24 2yutA1 ARG 40 H 0.01 0.41 -0.30 -0.55 8.46 8.03 2yutA1 ARG 40 HA 0.01 0.07 0.42 -0.75 4.34 4.08 2yutA1 ARG 40 HB2 0.01 0.02 0.14 -0.04 1.90 2.03 2yutA1 ARG 40 HB3 0.01 0.06 0.17 -0.04 1.80 2.00 2yutA1 ARG 40 HG2 0.00 0.03 -0.19 -0.04 1.67 1.47 2yutA1 ARG 40 HG3 0.00 -0.02 0.04 -0.04 1.67 1.66 2yutA1 ARG 40 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 2yutA1 ARG 40 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2yutA1 GLU 41 H 0.01 0.51 -0.14 -0.55 8.60 8.42 2yutA1 GLU 41 HA 0.01 -0.03 0.42 -0.75 4.29 3.93 2yutA1 GLU 41 HB2 0.01 -0.03 0.15 -0.04 2.09 2.17 2yutA1 GLU 41 HB3 0.01 0.11 0.20 -0.04 1.99 2.27 2yutA1 GLU 41 HG2 0.01 0.06 -0.19 -0.04 2.34 2.17 2yutA1 GLU 41 HG3 0.00 -0.07 0.04 -0.04 2.34 2.28 2yutA1 VAL 42 H 0.01 0.45 -0.24 -0.55 8.24 7.92 2yutA1 VAL 42 HA 0.01 0.17 0.89 -0.75 4.13 4.45 2yutA1 VAL 42 HB 0.03 0.03 0.13 -0.04 2.12 2.26 2yutA1 VAL 42 HG13 0.02 -0.03 -0.16 -0.04 0.97 0.76 2yutA1 VAL 42 HG23 0.03 0.06 -0.14 -0.04 0.95 0.85 2yutA1 GLY 43 H 0.01 0.28 -0.31 -0.55 8.43 7.86 2yutA1 GLY 43 HA2 0.01 -0.04 0.36 -0.51 4.01 3.82 2yutA1 GLY 43 HA3 0.01 0.02 0.46 -0.51 4.01 3.99 2yutA1 ALA 44 H 0.02 0.50 0.00 -0.55 8.40 8.37 2yutA1 ALA 44 HA 0.02 0.27 0.91 -0.75 4.34 4.79 2yutA1 ALA 44 HB3 0.03 -0.04 -0.12 -0.04 1.41 1.24 2yutA1 ARG 45 H 0.02 0.62 0.37 -0.55 8.46 8.91 2yutA1 ARG 45 HA 0.01 0.11 0.83 -0.75 4.34 4.54 2yutA1 ARG 45 HB2 0.01 0.07 0.21 -0.04 1.90 2.15 2yutA1 ARG 45 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.71 2yutA1 ARG 45 HG2 0.01 -0.04 0.01 -0.04 1.67 1.60 2yutA1 ARG 45 HG3 0.01 0.06 -0.08 -0.04 1.67 1.63 2yutA1 ARG 45 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 2yutA1 ARG 45 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 2yutA1 ALA 46 H 0.01 0.19 0.13 -0.55 8.40 8.18 2yutA1 ALA 46 HA 0.01 0.21 0.86 -0.75 4.34 4.66 2yutA1 ALA 46 HB3 0.01 -0.02 -0.04 -0.04 1.41 1.32 2yutA1 LEU 47 H 0.01 0.66 0.20 -0.55 8.37 8.68 2yutA1 LEU 47 HA 0.00 0.18 0.85 -0.75 4.35 4.62 2yutA1 LEU 47 HB2 0.00 -0.01 0.06 -0.04 1.64 1.66 2yutA1 LEU 47 HB3 0.00 -0.00 0.04 -0.04 1.64 1.64 2yutA1 LEU 47 HG 0.00 -0.06 -0.49 -0.04 1.64 1.06 2yutA1 LEU 47 HD13 -0.00 0.02 -0.11 -0.04 0.93 0.79 2yutA1 LEU 47 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.86 2yutA1 PRO 48 HA 0.00 -0.06 0.63 -0.51 4.44 4.50 2yutA1 PRO 48 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 2yutA1 PRO 48 HB3 0.00 -0.09 -0.00 -0.04 2.02 1.89 2yutA1 PRO 48 HG2 0.00 0.04 0.06 -0.04 2.03 2.10 2yutA1 PRO 48 HG3 0.00 -0.00 0.03 -0.04 2.03 2.02 2yutA1 PRO 48 HD2 0.00 0.22 0.13 -0.04 3.68 3.98 2yutA1 PRO 48 HD3 0.00 0.08 -0.15 -0.04 3.65 3.54 2yutA1 ALA 49 H 0.01 0.53 0.32 -0.55 8.40 8.71 2yutA1 ALA 49 HA 0.01 0.05 0.37 -0.75 4.34 4.01 2yutA1 ALA 49 HB3 0.01 0.07 -0.16 -0.04 1.41 1.29 2yutA1 ASP 50 H 0.02 0.25 0.07 -0.55 8.40 8.19 2yutA1 ASP 50 HA 0.02 0.12 0.79 -0.75 4.63 4.81 2yutA1 ASP 50 HB2 0.02 0.07 0.08 -0.04 2.71 2.84 2yutA1 ASP 50 HB3 0.02 0.02 0.23 -0.04 2.70 2.93 2yutA1 LEU 51 H 0.05 0.22 -0.04 -0.55 8.37 8.06 2yutA1 LEU 51 HA 0.12 0.15 0.28 -0.75 4.35 4.15 2yutA1 LEU 51 HB2 0.12 -0.02 0.01 -0.04 1.64 1.71 2yutA1 LEU 51 HB3 0.19 0.13 0.09 -0.04 1.64 2.02 2yutA1 LEU 51 HG 0.06 -0.05 -0.14 -0.04 1.64 1.47 2yutA1 LEU 51 HD13 0.15 0.02 -0.07 -0.04 0.93 0.98 2yutA1 LEU 51 HD23 0.09 0.03 -0.19 -0.04 0.89 0.78 2yutA1 ALA 52 H 0.09 0.00 -0.57 -0.55 8.40 7.38 2yutA1 ALA 52 HA 0.16 0.17 0.41 -0.75 4.34 4.32 2yutA1 ALA 52 HB3 0.07 0.01 -0.05 -0.04 1.41 1.39 2yutA1 ASP 53 H 0.11 0.41 -0.30 -0.55 8.40 8.08 2yutA1 ASP 53 HA 0.04 0.15 0.74 -0.75 4.63 4.80 2yutA1 ASP 53 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 2yutA1 ASP 53 HB3 0.01 0.11 0.27 -0.04 2.70 3.05 2yutA1 GLU 54 H -0.35 0.27 0.04 -0.55 8.60 8.01 2yutA1 GLU 54 HA -0.49 0.12 0.26 -0.75 4.29 3.43 2yutA1 GLU 54 HB2 -2.23 0.08 0.08 -0.04 2.09 -0.02 2yutA1 GLU 54 HB3 -0.56 -0.03 0.08 -0.04 1.99 1.44 2yutA1 GLU 54 HG2 -0.30 -0.01 -0.25 -0.04 2.34 1.73 2yutA1 GLU 54 HG3 -0.37 0.04 0.04 -0.04 2.34 2.01 2yutA1 LEU 55 H -0.17 0.08 -0.23 -0.55 8.37 7.50 2yutA1 LEU 55 HA -0.19 0.14 0.42 -0.75 4.35 3.97 2yutA1 LEU 55 HB2 -0.08 -0.04 0.02 -0.04 1.64 1.50 2yutA1 LEU 55 HB3 -0.09 0.07 0.01 -0.04 1.64 1.58 2yutA1 LEU 55 HG -0.11 -0.07 0.02 -0.04 1.64 1.44 2yutA1 LEU 55 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 2yutA1 LEU 55 HD23 -0.10 0.02 -0.03 -0.04 0.89 0.74 2yutA1 GLU 56 H -0.07 0.19 -0.23 -0.55 8.60 7.94 2yutA1 GLU 56 HA -0.04 0.11 0.50 -0.75 4.29 4.10 2yutA1 GLU 56 HB2 -0.00 0.25 0.16 -0.04 2.09 2.45 2yutA1 GLU 56 HB3 -0.00 -0.07 -0.00 -0.04 1.99 1.88 2yutA1 GLU 56 HG2 -0.02 0.07 0.02 -0.04 2.34 2.37 2yutA1 GLU 56 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.26 2yutA1 ALA 57 H -0.03 0.42 -0.16 -0.55 8.40 8.08 2yutA1 ALA 57 HA 0.04 -0.00 0.32 -0.75 4.34 3.94 2yutA1 ALA 57 HB3 0.13 0.04 -0.06 -0.04 1.41 1.47 2yutA1 LYS 58 H -0.22 0.60 -0.16 -0.55 8.42 8.09 2yutA1 LYS 58 HA -0.28 0.08 0.35 -0.75 4.32 3.71 2yutA1 LYS 58 HB2 -1.07 0.01 0.08 -0.04 1.87 0.86 2yutA1 LYS 58 HB3 -0.33 0.02 0.14 -0.04 1.79 1.57 2yutA1 LYS 58 HG2 -0.19 0.00 -0.31 -0.04 1.46 0.92 2yutA1 LYS 58 HG3 -0.36 0.05 0.00 -0.04 1.46 1.11 2yutA1 LYS 58 HD2 -0.32 -0.01 -0.04 -0.04 1.69 1.28 2yutA1 LYS 58 HD3 -0.20 -0.05 -0.04 -0.04 1.68 1.36 2yutA1 LYS 58 HE2 -0.07 -0.00 -0.06 -0.04 2.99 2.82 2yutA1 LYS 58 HE3 -0.02 0.06 -0.04 -0.04 2.99 2.95 2yutA1 ALA 59 H -0.11 0.41 -0.24 -0.55 8.40 7.92 2yutA1 ALA 59 HA -0.06 0.04 0.44 -0.75 4.34 4.01 2yutA1 ALA 59 HB3 -0.05 0.00 0.08 -0.04 1.41 1.41 2yutA1 LEU 60 H -0.03 0.42 -0.32 -0.55 8.37 7.89 2yutA1 LEU 60 HA -0.01 0.03 0.41 -0.75 4.35 4.03 2yutA1 LEU 60 HB2 0.00 -0.03 0.02 -0.04 1.64 1.59 2yutA1 LEU 60 HB3 0.01 0.13 0.15 -0.04 1.64 1.89 2yutA1 LEU 60 HG 0.01 0.05 -0.39 -0.04 1.64 1.26 2yutA1 LEU 60 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 2yutA1 LEU 60 HD23 0.04 -0.04 -0.11 -0.04 0.89 0.73 2yutA1 LEU 61 H -0.01 0.53 -0.08 -0.55 8.37 8.27 2yutA1 LEU 61 HA -0.03 0.02 0.39 -0.75 4.35 3.98 2yutA1 LEU 61 HB2 0.03 0.05 -0.04 -0.04 1.64 1.64 2yutA1 LEU 61 HB3 -0.03 0.18 -0.25 -0.04 1.64 1.50 2yutA1 LEU 61 HG 0.02 0.11 -0.20 -0.04 1.64 1.53 2yutA1 LEU 61 HD13 -0.08 -0.04 -0.03 -0.04 0.93 0.74 2yutA1 LEU 61 HD23 0.05 -0.03 -0.06 -0.04 0.89 0.81 2yutA1 GLU 62 H -0.03 0.44 -0.22 -0.55 8.60 8.25 2yutA1 GLU 62 HA -0.02 0.07 0.45 -0.75 4.29 4.04 2yutA1 GLU 62 HB2 -0.03 0.01 0.08 -0.04 2.09 2.10 2yutA1 GLU 62 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.89 2yutA1 GLU 62 HG2 -0.00 0.02 0.02 -0.04 2.34 2.33 2yutA1 GLU 62 HG3 -0.05 0.53 0.13 -0.04 2.34 2.91 2yutA1 GLU 63 H -0.02 0.32 -0.35 -0.55 8.60 8.00 2yutA1 GLU 63 HA -0.01 0.01 0.44 -0.75 4.29 3.97 2yutA1 GLU 63 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.12 2yutA1 GLU 63 HB3 -0.01 0.13 0.16 -0.04 1.99 2.23 2yutA1 GLU 63 HG2 -0.01 -0.09 -0.03 -0.04 2.34 2.17 2yutA1 GLU 63 HG3 -0.01 0.03 -0.22 -0.04 2.34 2.10 2yutA1 ALA 64 H -0.02 0.41 -0.12 -0.55 8.40 8.12 2yutA1 ALA 64 HA -0.01 -0.04 0.34 -0.75 4.34 3.87 2yutA1 ALA 64 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 2yutA1 GLY 65 H -0.03 0.26 -0.34 -0.55 8.43 7.77 2yutA1 GLY 65 HA2 -0.02 -0.02 0.25 -0.51 4.01 3.71 2yutA1 GLY 65 HA3 -0.01 0.09 0.44 -0.51 4.01 4.02 2yutA1 PRO 66 HA -0.03 -0.00 0.01 -0.51 4.44 3.91 2yutA1 PRO 66 HB2 0.02 0.00 0.02 -0.04 2.28 2.28 2yutA1 PRO 66 HB3 0.03 0.03 -0.20 -0.04 2.02 1.83 2yutA1 PRO 66 HG2 0.01 -0.01 0.03 -0.04 2.03 2.02 2yutA1 PRO 66 HG3 0.00 0.01 -0.01 -0.04 2.03 1.99 2yutA1 PRO 66 HD2 0.00 0.12 0.15 -0.04 3.68 3.91 2yutA1 PRO 66 HD3 -0.01 0.07 0.17 -0.04 3.65 3.84 2yutA1 LEU 67 H -0.04 0.51 0.29 -0.55 8.37 8.59 2yutA1 LEU 67 HA 0.03 0.23 0.82 -0.75 4.35 4.67 2yutA1 LEU 67 HB2 0.04 -0.05 0.04 -0.04 1.64 1.62 2yutA1 LEU 67 HB3 0.06 -0.04 -0.00 -0.04 1.64 1.61 2yutA1 LEU 67 HG -0.13 0.30 0.03 -0.04 1.64 1.80 2yutA1 LEU 67 HD13 -0.13 -0.06 -0.06 -0.04 0.93 0.64 2yutA1 LEU 67 HD23 -0.02 -0.02 -0.24 -0.04 0.89 0.57 2yutA1 ASP 68 H 0.05 0.70 0.39 -0.55 8.40 9.00 2yutA1 ASP 68 HA 0.08 0.07 0.81 -0.75 4.63 4.84 2yutA1 ASP 68 HB2 0.02 0.17 0.13 -0.04 2.71 2.98 2yutA1 ASP 68 HB3 0.03 -0.07 0.06 -0.04 2.70 2.68 2yutA1 LEU 69 H 0.04 0.37 0.34 -0.55 8.37 8.57 2yutA1 LEU 69 HA 0.03 0.32 0.90 -0.75 4.35 4.84 2yutA1 LEU 69 HB2 -0.04 0.09 -0.13 -0.04 1.64 1.51 2yutA1 LEU 69 HB3 -0.05 -0.03 0.05 -0.04 1.64 1.57 2yutA1 LEU 69 HG -0.07 -0.08 -0.37 -0.04 1.64 1.08 2yutA1 LEU 69 HD13 -0.06 0.03 -0.02 -0.04 0.93 0.84 2yutA1 LEU 69 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.67 2yutA1 LEU 70 H 0.00 0.58 0.37 -0.55 8.37 8.77 2yutA1 LEU 70 HA -0.02 0.27 1.06 -0.75 4.35 4.91 2yutA1 LEU 70 HB2 0.13 0.07 -0.02 -0.04 1.64 1.79 2yutA1 LEU 70 HB3 0.13 0.00 0.19 -0.04 1.64 1.92 2yutA1 LEU 70 HG -0.19 -0.09 -0.32 -0.04 1.64 1.00 2yutA1 LEU 70 HD13 0.02 0.02 -0.08 -0.04 0.93 0.85 2yutA1 LEU 70 HD23 0.12 -0.00 -0.13 -0.04 0.89 0.84 2yutA1 VAL 71 H -0.10 0.67 0.32 -0.55 8.24 8.58 2yutA1 VAL 71 HA -0.28 0.19 0.97 -0.75 4.13 4.27 2yutA1 VAL 71 HB -0.25 -0.04 0.19 -0.04 2.12 1.98 2yutA1 VAL 71 HG13 -0.73 -0.03 -0.16 -0.04 0.97 0.01 2yutA1 VAL 71 HG23 -0.31 0.03 -0.21 -0.04 0.95 0.42 2yutA1 HIS 72 H -0.25 0.78 0.16 -0.55 8.41 8.55 2yutA1 HIS 72 HA -0.05 -0.00 0.69 -0.75 4.63 4.52 2yutA1 HIS 72 HB2 -0.40 0.07 0.06 -0.04 3.26 2.96 2yutA1 HIS 72 HB3 -0.21 0.03 0.34 -0.04 3.20 3.31 2yutA1 HIS 72 HD2 0.25 0.07 0.11 -0.04 6.97 7.36 2yutA1 HIS 72 HE1 0.07 -0.02 -0.21 -0.04 7.75 7.56 2yutA1 ALA 73 H -0.05 0.57 -0.03 -0.55 8.40 8.34 2yutA1 ALA 73 HA -0.11 0.13 0.52 -0.75 4.34 4.13 2yutA1 ALA 73 HB3 -0.10 -0.00 0.05 -0.04 1.41 1.32 2yutA1 VAL 74 H -0.22 0.49 -0.54 -0.55 8.24 7.42 2yutA1 VAL 74 HA -0.18 0.04 0.89 -0.75 4.13 4.12 2yutA1 VAL 74 HB -0.73 0.11 -0.01 -0.04 2.12 1.45 2yutA1 VAL 74 HG13 -0.14 0.01 -0.08 -0.04 0.97 0.72 2yutA1 VAL 74 HG23 -0.40 -0.04 -0.28 -0.04 0.95 0.20 2yutA1 GLY 75 H -0.17 0.20 0.23 -0.55 8.43 8.15 2yutA1 GLY 75 HA2 -0.67 0.07 0.19 -0.51 4.01 3.10 2yutA1 GLY 75 HA3 -0.31 0.13 0.39 -0.51 4.01 3.71 2yutA1 LYS 76 H -0.31 0.41 0.20 -0.55 8.42 8.16 2yutA1 LYS 76 HA -0.03 0.07 0.64 -0.75 4.32 4.24 2yutA1 LYS 76 HB2 -0.02 -0.05 -0.06 -0.04 1.87 1.70 2yutA1 LYS 76 HB3 0.03 0.10 0.02 -0.04 1.79 1.90 2yutA1 LYS 76 HG2 -0.07 0.17 -0.10 -0.04 1.46 1.42 2yutA1 LYS 76 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.35 2yutA1 LYS 76 HD2 -0.00 0.03 0.10 -0.04 1.69 1.77 2yutA1 LYS 76 HD3 -0.02 -0.02 0.22 -0.04 1.68 1.82 2yutA1 LYS 76 HE2 -0.02 -0.04 0.06 -0.04 2.99 2.95 2yutA1 LYS 76 HE3 -0.01 -0.00 0.07 -0.04 2.99 3.01 2yutA1 ALA 77 H -0.01 0.22 0.24 -0.55 8.40 8.30 2yutA1 ALA 77 HA 0.11 0.19 0.99 -0.75 4.34 4.87 2yutA1 ALA 77 HB3 -0.34 0.06 0.00 -0.04 1.41 1.09 2yutA1 GLY 78 H 0.00 0.29 0.20 -0.55 8.43 8.37 2yutA1 GLY 78 HA2 0.05 0.10 0.47 -0.51 4.01 4.12 2yutA1 GLY 78 HA3 0.07 0.04 0.31 -0.51 4.01 3.91 2yutA1 ARG 79 H 0.05 0.25 0.19 -0.55 8.46 8.40 2yutA1 ARG 79 HA 0.03 0.40 1.13 -0.75 4.34 5.15 2yutA1 ARG 79 HB2 0.04 0.02 -0.01 -0.04 1.90 1.90 2yutA1 ARG 79 HB3 0.00 0.02 0.15 -0.04 1.80 1.94 2yutA1 ARG 79 HG2 -0.13 -0.08 -0.20 -0.04 1.67 1.22 2yutA1 ARG 79 HG3 -0.43 -0.01 0.10 -0.04 1.67 1.30 2yutA1 ARG 79 HD2 -0.05 0.02 0.01 -0.04 3.22 3.15 2yutA1 ARG 79 HD3 -0.14 -0.05 -0.01 -0.04 3.22 2.98 2yutA1 ALA 80 H -0.06 0.71 0.41 -0.55 8.40 8.91 2yutA1 ALA 80 HA -0.03 0.05 0.52 -0.75 4.34 4.12 2yutA1 ALA 80 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 2yutA1 SER 81 H -0.02 0.15 0.21 -0.55 8.46 8.25 2yutA1 SER 81 HA -0.03 0.07 0.72 -0.75 4.49 4.50 2yutA1 SER 81 HB2 -0.02 -0.00 0.19 -0.04 3.95 4.08 2yutA1 SER 81 HB3 -0.03 0.13 0.15 -0.04 3.93 4.15 2yutA1 VAL 82 H -0.01 0.17 0.22 -0.55 8.24 8.07 2yutA1 VAL 82 HA 0.00 0.19 0.65 -0.75 4.13 4.22 2yutA1 VAL 82 HB 0.00 0.08 0.12 -0.04 2.12 2.28 2yutA1 VAL 82 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 2yutA1 VAL 82 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 2yutA1 ARG 83 H -0.01 -0.07 -0.13 -0.55 8.46 7.71 2yutA1 ARG 83 HA -0.00 0.26 0.73 -0.75 4.34 4.58 2yutA1 ARG 83 HB2 -0.01 -0.06 0.04 -0.04 1.90 1.84 2yutA1 ARG 83 HB3 -0.00 0.08 0.08 -0.04 1.80 1.92 2yutA1 ARG 83 HG2 -0.00 -0.15 -0.06 -0.04 1.67 1.41 2yutA1 ARG 83 HG3 -0.00 0.04 0.01 -0.04 1.67 1.68 2yutA1 ARG 83 HD2 -0.00 0.09 -0.01 -0.04 3.22 3.26 2yutA1 ARG 83 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 2yutA1 GLU 84 H -0.00 -0.02 -0.35 -0.55 8.60 7.68 2yutA1 GLU 84 HA -0.00 0.22 0.36 -0.75 4.29 4.12 2yutA1 GLU 84 HB2 -0.00 0.05 0.07 -0.04 2.09 2.16 2yutA1 GLU 84 HB3 -0.00 0.13 -0.21 -0.04 1.99 1.87 2yutA1 GLU 84 HG2 -0.01 -0.15 -0.08 -0.04 2.34 2.06 2yutA1 GLU 84 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 2yutA1 ASP 88 HA 0.01 -0.04 0.17 -0.75 4.63 4.02 2yutA1 ASP 88 HB2 0.01 0.03 0.03 -0.04 2.71 2.74 2yutA1 ASP 88 HB3 0.01 -0.05 0.12 -0.04 2.70 2.75 2yutA1 LEU 89 H 0.02 0.26 0.15 -0.55 8.37 8.25 2yutA1 LEU 89 HA 0.03 0.08 0.39 -0.75 4.35 4.10 2yutA1 LEU 89 HB2 0.03 0.09 0.07 -0.04 1.64 1.79 2yutA1 LEU 89 HB3 0.03 -0.05 0.08 -0.04 1.64 1.66 2yutA1 LEU 89 HG 0.06 -0.04 -0.24 -0.04 1.64 1.38 2yutA1 LEU 89 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 2yutA1 LEU 89 HD23 0.05 0.02 -0.24 -0.04 0.89 0.68 2yutA1 VAL 90 H 0.02 0.10 -0.10 -0.55 8.24 7.72 2yutA1 VAL 90 HA 0.02 0.05 0.37 -0.75 4.13 3.82 2yutA1 VAL 90 HB 0.01 -0.02 0.05 -0.04 2.12 2.11 2yutA1 VAL 90 HG13 -0.00 0.02 -0.10 -0.04 0.97 0.85 2yutA1 VAL 90 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 2yutA1 GLU 91 H 0.01 0.04 -0.28 -0.55 8.60 7.83 2yutA1 GLU 91 HA 0.00 0.07 0.41 -0.75 4.29 4.02 2yutA1 GLU 91 HB2 0.01 0.09 0.05 -0.04 2.09 2.20 2yutA1 GLU 91 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 2yutA1 GLU 91 HG2 0.00 0.02 -0.01 -0.04 2.34 2.32 2yutA1 GLU 91 HG3 0.01 -0.10 -0.00 -0.04 2.34 2.20 2yutA1 GLU 92 H 0.02 0.44 -0.26 -0.55 8.60 8.26 2yutA1 GLU 92 HA 0.02 -0.01 0.29 -0.75 4.29 3.84 2yutA1 GLU 92 HB2 0.04 0.13 0.13 -0.04 2.09 2.34 2yutA1 GLU 92 HB3 0.03 -0.09 0.09 -0.04 1.99 1.98 2yutA1 GLU 92 HG2 0.02 -0.09 -0.01 -0.04 2.34 2.23 2yutA1 GLU 92 HG3 0.02 0.51 0.06 -0.04 2.34 2.89 2yutA1 LEU 94 HA -0.03 -0.11 0.38 -0.75 4.35 3.84 2yutA1 LEU 94 HB2 -0.02 0.11 0.13 -0.04 1.64 1.82 2yutA1 LEU 94 HB3 -0.05 -0.06 -0.03 -0.04 1.64 1.45 2yutA1 LEU 94 HG -0.03 -0.02 -0.01 -0.04 1.64 1.54 2yutA1 LEU 94 HD13 -0.07 -0.02 0.04 -0.04 0.93 0.84 2yutA1 LEU 94 HD23 -0.03 0.09 0.10 -0.04 0.89 1.01 2yutA1 ALA 95 H 0.00 0.64 -0.83 -0.55 8.40 7.68 2yutA1 ALA 95 HA -0.06 -0.05 0.49 -0.75 4.34 3.97 2yutA1 ALA 95 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 2yutA1 ALA 96 H 0.02 0.70 0.29 -0.55 8.40 8.86 2yutA1 ALA 96 HA -0.04 -0.03 0.36 -0.75 4.34 3.88 2yutA1 ALA 96 HB3 -0.09 -0.01 -0.00 -0.04 1.41 1.26 2yutA1 HIS 97 H 0.13 0.13 -0.18 -0.55 8.41 7.93 2yutA1 HIS 97 HA 0.02 0.23 0.70 -0.75 4.63 4.82 2yutA1 HIS 97 HB2 -0.11 -0.02 0.07 -0.04 3.26 3.17 2yutA1 HIS 97 HB3 -0.08 0.08 -0.04 -0.04 3.20 3.12 2yutA1 HIS 97 HD2 -0.07 0.03 -0.08 -0.04 6.97 6.81 2yutA1 HIS 97 HE1 0.06 0.01 0.06 -0.04 7.75 7.84 2yutA1 LEU 98 H -0.01 0.38 0.07 -0.55 8.37 8.27 2yutA1 LEU 98 HA -0.12 0.17 0.83 -0.75 4.35 4.47 2yutA1 LEU 98 HB2 -0.12 0.01 0.10 -0.04 1.64 1.60 2yutA1 LEU 98 HB3 -0.14 0.16 0.22 -0.04 1.64 1.85 2yutA1 LEU 98 HG -0.37 -0.02 -0.29 -0.04 1.64 0.92 2yutA1 LEU 98 HD13 -0.41 -0.01 -0.09 -0.04 0.93 0.38 2yutA1 LEU 98 HD23 -0.17 -0.01 -0.04 -0.04 0.89 0.63 2yutA1 LEU 99 H -0.17 0.52 0.22 -0.55 8.37 8.39 2yutA1 LEU 99 HA -0.62 0.03 0.44 -0.75 4.35 3.45 2yutA1 LEU 99 HB2 -0.20 0.14 0.25 -0.04 1.64 1.79 2yutA1 LEU 99 HB3 -0.68 -0.00 0.08 -0.04 1.64 1.00 2yutA1 LEU 99 HG -0.16 0.07 -0.06 -0.04 1.64 1.45 2yutA1 LEU 99 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.87 2yutA1 LEU 99 HD23 -0.29 -0.01 -0.04 -0.04 0.89 0.51 2yutA1 THR 100 H -0.08 0.37 -0.30 -0.55 8.28 7.73 2yutA1 THR 100 HA 0.09 0.26 0.23 -0.75 4.39 4.21 2yutA1 THR 100 HB 0.28 -0.12 -0.09 -0.04 4.32 4.36 2yutA1 THR 100 HG23 0.04 0.02 -0.12 -0.04 1.22 1.12 2yutA1 ALA 101 H 0.00 0.22 -0.45 -0.55 8.40 7.62 2yutA1 ALA 101 HA -0.45 -0.00 0.38 -0.75 4.34 3.51 2yutA1 ALA 101 HB3 -0.10 0.05 0.12 -0.04 1.41 1.44 2yutA1 ALA 102 H -0.30 0.65 -0.07 -0.55 8.40 8.13 2yutA1 ALA 102 HA -0.05 0.05 0.39 -0.75 4.34 3.97 2yutA1 ALA 102 HB3 -0.49 -0.01 0.06 -0.04 1.41 0.93 2yutA1 PHE 103 H -0.22 0.71 -0.08 -0.55 8.34 8.19 2yutA1 PHE 103 HA 0.08 0.02 0.42 -0.75 4.62 4.38 2yutA1 PHE 103 HB2 0.06 0.18 0.11 -0.04 3.15 3.46 2yutA1 PHE 103 HB3 0.12 -0.11 0.00 -0.04 3.06 3.03 2yutA1 PHE 103 HD2 0.04 0.12 -0.19 -0.04 7.28 7.21 2yutA1 PHE 103 HE2 0.01 0.14 -0.04 -0.04 7.38 7.45 2yutA1 PHE 103 HZ 0.00 -0.02 0.02 -0.04 7.32 7.28 2yutA1 VAL 104 H 0.13 0.54 -0.19 -0.55 8.24 8.16 2yutA1 VAL 104 HA 0.15 0.00 0.33 -0.75 4.13 3.86 2yutA1 VAL 104 HB -0.04 0.09 0.14 -0.04 2.12 2.27 2yutA1 VAL 104 HG13 0.08 -0.01 -0.22 -0.04 0.97 0.79 2yutA1 VAL 104 HG23 0.18 -0.00 0.00 -0.04 0.95 1.09 2yutA1 LEU 105 H 0.10 0.64 -0.13 -0.55 8.37 8.43 2yutA1 LEU 105 HA 0.24 0.02 0.30 -0.75 4.35 4.16 2yutA1 LEU 105 HB2 0.14 -0.00 0.07 -0.04 1.64 1.80 2yutA1 LEU 105 HB3 0.10 0.04 0.07 -0.04 1.64 1.80 2yutA1 LEU 105 HG 0.09 0.02 -0.17 -0.04 1.64 1.55 2yutA1 LEU 105 HD13 0.28 -0.00 -0.05 -0.04 0.93 1.12 2yutA1 LEU 105 HD23 -0.08 -0.03 -0.10 -0.04 0.89 0.64 2yutA1 LYS 106 H 0.08 0.36 -0.38 -0.55 8.42 7.92 2yutA1 LYS 106 HA -0.02 0.05 0.46 -0.75 4.32 4.06 2yutA1 LYS 106 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 2yutA1 LYS 106 HB3 -0.13 0.05 0.13 -0.04 1.79 1.79 2yutA1 LYS 106 HG2 -0.66 0.03 -0.31 -0.04 1.46 0.49 2yutA1 LYS 106 HG3 -0.15 -0.03 0.01 -0.04 1.46 1.25 2yutA1 LYS 106 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 2yutA1 LYS 106 HD3 -0.18 -0.04 -0.05 -0.04 1.68 1.37 2yutA1 LYS 106 HE2 -0.17 0.02 -0.07 -0.04 2.99 2.74 2yutA1 LYS 106 HE3 -0.06 0.00 -0.04 -0.04 2.99 2.85 2yutA1 HIS 107 H 0.05 0.36 -0.16 -0.55 8.41 8.12 2yutA1 HIS 107 HA 0.00 0.16 0.74 -0.75 4.63 4.78 2yutA1 HIS 107 HB2 0.01 0.05 -0.04 -0.04 3.26 3.24 2yutA1 HIS 107 HB3 -0.02 -0.03 0.09 -0.04 3.20 3.19 2yutA1 HIS 107 HD2 0.04 0.17 0.03 -0.04 6.97 7.17 2yutA1 HIS 107 HE1 -0.03 -0.04 -0.06 -0.04 7.75 7.57 2yutA1 ALA 108 H 0.00 0.26 -0.28 -0.55 8.40 7.83 2yutA1 ALA 108 HA -0.17 -0.04 0.36 -0.75 4.34 3.75 2yutA1 ALA 108 HB3 -0.46 0.02 -0.06 -0.04 1.41 0.87 2yutA1 ARG 109 H -0.27 0.21 0.10 -0.55 8.46 7.96 2yutA1 ARG 109 HA -0.11 0.13 0.72 -0.75 4.34 4.33 2yutA1 ARG 109 HB2 -0.10 0.13 -0.21 -0.04 1.90 1.68 2yutA1 ARG 109 HB3 -0.06 -0.05 -0.23 -0.04 1.80 1.42 2yutA1 ARG 109 HG2 -0.03 -0.04 -0.06 -0.04 1.67 1.50 2yutA1 ARG 109 HG3 -0.03 -0.02 -0.03 -0.04 1.67 1.55 2yutA1 ARG 109 HD2 -0.04 0.13 -0.38 -0.04 3.22 2.89 2yutA1 ARG 109 HD3 -0.05 0.09 -0.15 -0.04 3.22 3.07 2yutA1 PHE 110 H 0.07 0.22 0.10 -0.55 8.34 8.17 2yutA1 PHE 110 HA 0.01 0.14 1.09 -0.75 4.62 5.11 2yutA1 PHE 110 HB2 0.01 -0.03 -0.07 -0.04 3.15 3.02 2yutA1 PHE 110 HB3 0.01 0.18 -0.09 -0.04 3.06 3.12 2yutA1 PHE 110 HD2 0.01 0.08 -0.18 -0.04 7.28 7.16 2yutA1 PHE 110 HE2 0.02 0.01 -0.19 -0.04 7.38 7.18 2yutA1 PHE 110 HZ 0.06 -0.09 -0.17 -0.04 7.32 7.08 2yutA1 GLN 111 H 0.20 0.69 0.23 -0.55 8.47 9.04 2yutA1 GLN 111 HA 0.07 0.01 0.59 -0.75 4.36 4.28 2yutA1 GLN 111 HB2 0.08 0.07 -0.01 -0.04 2.15 2.25 2yutA1 GLN 111 HB3 0.06 -0.00 0.05 -0.04 2.02 2.08 2yutA1 GLN 111 HG2 0.06 -0.08 -0.40 -0.04 2.40 1.94 2yutA1 GLN 111 HG3 0.05 0.03 -0.24 -0.04 2.39 2.19 2yutA1 GLN 111 HE21 0.03 -0.07 -0.02 -0.04 6.97 6.86 2yutA1 GLN 111 HE22 0.03 0.12 -0.07 -0.04 7.69 7.73 2yutA1 LYS 112 H 0.05 0.02 0.16 -0.55 8.42 8.10 2yutA1 LYS 112 HA 0.02 0.21 0.51 -0.75 4.32 4.31 2yutA1 LYS 112 HB2 0.03 -0.07 0.15 -0.04 1.87 1.94 2yutA1 LYS 112 HB3 0.02 0.01 0.09 -0.04 1.79 1.86 2yutA1 LYS 112 HG2 0.03 -0.03 0.11 -0.04 1.46 1.53 2yutA1 LYS 112 HG3 0.02 -0.07 0.06 -0.04 1.46 1.43 2yutA1 LYS 112 HD2 -0.00 -0.07 -0.01 -0.04 1.69 1.57 2yutA1 LYS 112 HD3 0.01 0.38 0.09 -0.04 1.68 2.12 2yutA1 LYS 112 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.94 2yutA1 LYS 112 HE3 0.02 -0.03 0.03 -0.04 2.99 2.96 2yutA1 GLY 113 H 0.03 0.69 0.40 -0.55 8.43 9.00 2yutA1 GLY 113 HA2 0.18 -0.04 0.43 -0.51 4.01 4.06 2yutA1 GLY 113 HA3 0.07 0.01 0.59 -0.51 4.01 4.17 2yutA1 ALA 114 H 0.04 0.37 -0.27 -0.55 8.40 8.00 2yutA1 ALA 114 HA 0.04 0.20 0.52 -0.75 4.34 4.35 2yutA1 ALA 114 HB3 0.08 -0.04 0.03 -0.04 1.41 1.44 2yutA1 ARG 115 H 0.00 0.54 0.35 -0.55 8.46 8.81 2yutA1 ARG 115 HA -0.03 0.30 0.99 -0.75 4.34 4.85 2yutA1 ARG 115 HB2 -0.03 -0.05 0.16 -0.04 1.90 1.94 2yutA1 ARG 115 HB3 -0.04 -0.07 0.03 -0.04 1.80 1.68 2yutA1 ARG 115 HG2 -0.06 -0.02 -0.01 -0.04 1.67 1.53 2yutA1 ARG 115 HG3 -0.02 0.15 -0.24 -0.04 1.67 1.52 2yutA1 ARG 115 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 2yutA1 ARG 115 HD3 -0.04 -0.06 -0.03 -0.04 3.22 3.05 2yutA1 ALA 116 H -0.06 0.63 0.27 -0.55 8.40 8.69 2yutA1 ALA 116 HA -0.07 0.10 0.97 -0.75 4.34 4.58 2yutA1 ALA 116 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.32 2yutA1 VAL 117 H -0.29 0.89 0.37 -0.55 8.24 8.65 2yutA1 VAL 117 HA -0.19 0.27 1.04 -0.75 4.13 4.49 2yutA1 VAL 117 HB -0.36 -0.09 0.21 -0.04 2.12 1.84 2yutA1 VAL 117 HG13 -0.51 -0.01 -0.15 -0.04 0.97 0.25 2yutA1 VAL 117 HG23 -0.14 0.02 -0.11 -0.04 0.95 0.68 2yutA1 PHE 118 H -0.14 0.64 0.44 -0.55 8.34 8.72 2yutA1 PHE 118 HA -0.08 0.14 0.90 -0.75 4.62 4.83 2yutA1 PHE 118 HB2 -0.08 0.01 0.02 -0.04 3.15 3.05 2yutA1 PHE 118 HB3 0.00 -0.00 0.06 -0.04 3.06 3.08 2yutA1 PHE 118 HD2 -0.01 0.05 -0.06 -0.04 7.28 7.22 2yutA1 PHE 118 HE2 -0.20 0.00 -0.09 -0.04 7.38 7.06 2yutA1 PHE 118 HZ -0.00 0.03 -0.11 -0.04 7.32 7.20 2yutA1 PHE 119 H 0.33 0.26 0.22 -0.55 8.34 8.60 2yutA1 PHE 119 HA 0.06 0.21 1.14 -0.75 4.62 5.28 2yutA1 PHE 119 HB2 0.08 0.02 0.18 -0.04 3.15 3.39 2yutA1 PHE 119 HB3 0.07 0.04 0.03 -0.04 3.06 3.15 2yutA1 PHE 119 HD2 0.05 0.14 -0.08 -0.04 7.28 7.34 2yutA1 PHE 119 HE2 0.01 -0.03 -0.34 -0.04 7.38 6.98 2yutA1 PHE 119 HZ -0.17 0.02 -0.20 -0.04 7.32 6.92 2yutA1 GLY 120 H 0.05 0.58 0.19 -0.55 8.43 8.71 2yutA1 GLY 120 HA2 0.02 0.15 0.82 -0.51 4.01 4.49 2yutA1 GLY 120 HA3 -0.01 -0.04 0.37 -0.51 4.01 3.82 2yutA1 ALA 121 H -0.05 0.27 0.13 -0.55 8.40 8.21 2yutA1 ALA 121 HA -0.04 0.09 0.49 -0.75 4.34 4.13 2yutA1 ALA 121 HB3 0.09 0.05 -0.13 -0.04 1.41 1.37 2yutA1 TYR 122 H 0.04 0.22 0.07 -0.55 8.29 8.07 2yutA1 TYR 122 HA 0.02 0.16 0.53 -0.75 4.56 4.52 2yutA1 TYR 122 HB2 -0.15 -0.01 0.14 -0.04 3.06 3.00 2yutA1 TYR 122 HB3 -0.05 -0.05 0.01 -0.04 2.98 2.84 2yutA1 TYR 122 HD2 -0.13 0.02 -0.06 -0.04 7.15 6.93 2yutA1 TYR 122 HE2 -0.05 0.01 -0.25 -0.04 6.85 6.52 2yutA1 PRO 123 HA 0.11 0.05 0.37 -0.51 4.44 4.46 2yutA1 PRO 123 HB2 0.11 -0.01 0.12 -0.04 2.28 2.45 2yutA1 PRO 123 HB3 0.08 0.06 0.08 -0.04 2.02 2.19 2yutA1 PRO 123 HG2 0.07 0.06 0.11 -0.04 2.03 2.23 2yutA1 PRO 123 HG3 0.05 0.09 0.13 -0.04 2.03 2.26 2yutA1 PRO 123 HD2 0.18 0.06 0.23 -0.04 3.68 4.11 2yutA1 PRO 123 HD3 0.08 0.32 0.41 -0.04 3.65 4.42 2yutA1 ARG 124 H 0.20 0.14 -0.12 -0.55 8.46 8.13 2yutA1 ARG 124 HA 0.12 0.12 0.34 -0.75 4.34 4.17 2yutA1 ARG 124 HB2 0.29 -0.02 -0.02 -0.04 1.90 2.11 2yutA1 ARG 124 HB3 0.11 0.05 0.03 -0.04 1.80 1.95 2yutA1 ARG 124 HG2 0.09 0.03 0.02 -0.04 1.67 1.78 2yutA1 ARG 124 HG3 0.13 -0.05 0.05 -0.04 1.67 1.76 2yutA1 ARG 124 HD2 0.12 0.00 -0.01 -0.04 3.22 3.29 2yutA1 ARG 124 HD3 0.07 0.02 0.00 -0.04 3.22 3.27 2yutA1 TYR 125 H 0.45 0.18 -0.51 -0.55 8.29 7.86 2yutA1 TYR 125 HA 0.10 0.15 0.60 -0.75 4.56 4.66 2yutA1 TYR 125 HB2 0.20 0.07 0.09 -0.04 3.06 3.37 2yutA1 TYR 125 HB3 0.14 -0.00 -0.04 -0.04 2.98 3.03 2yutA1 TYR 125 HD2 0.09 -0.09 -0.10 -0.04 7.15 7.01 2yutA1 TYR 125 HE2 -0.02 -0.00 -0.04 -0.04 6.85 6.75 2yutA1 VAL 126 H 0.23 0.29 -0.05 -0.55 8.24 8.16 2yutA1 VAL 126 HA 0.13 0.21 0.88 -0.75 4.13 4.60 2yutA1 VAL 126 HB 0.22 -0.06 -0.00 -0.04 2.12 2.24 2yutA1 VAL 126 HG13 0.17 0.01 -0.12 -0.04 0.97 0.98 2yutA1 VAL 126 HG23 0.13 0.04 -0.13 -0.04 0.95 0.95 2yutA1 GLN 127 H 0.14 0.58 0.00 -0.55 8.47 8.64 2yutA1 GLN 127 HA 0.11 0.01 0.51 -0.75 4.36 4.23 2yutA1 GLN 127 HB2 0.09 0.22 0.16 -0.04 2.15 2.58 2yutA1 GLN 127 HB3 0.07 -0.05 0.13 -0.04 2.02 2.12 2yutA1 GLN 127 HG2 0.06 -0.04 -0.02 -0.04 2.40 2.36 2yutA1 GLN 127 HG3 0.08 -0.06 -0.01 -0.04 2.39 2.36 2yutA1 GLN 127 HE21 0.04 -0.00 0.01 -0.04 6.97 6.98 2yutA1 GLN 127 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 2yutA1 VAL 128 H 0.18 0.59 -0.02 -0.55 8.24 8.44 2yutA1 VAL 128 HA 0.06 0.16 0.73 -0.75 4.13 4.32 2yutA1 VAL 128 HB 0.06 -0.01 0.05 -0.04 2.12 2.17 2yutA1 VAL 128 HG13 0.08 -0.02 -0.45 -0.04 0.97 0.55 2yutA1 VAL 128 HG23 0.24 0.04 -0.21 -0.04 0.95 0.98 2yutA1 PRO 129 HA -0.03 -0.10 0.47 -0.51 4.44 4.27 2yutA1 PRO 129 HB2 -0.06 0.07 0.11 -0.04 2.28 2.36 2yutA1 PRO 129 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.03 2yutA1 PRO 129 HG2 -0.01 0.07 0.10 -0.04 2.03 2.15 2yutA1 PRO 129 HG3 -0.01 0.02 0.10 -0.04 2.03 2.11 2yutA1 PRO 129 HD2 0.00 0.16 0.19 -0.04 3.68 3.99 2yutA1 PRO 129 HD3 0.02 0.18 0.21 -0.04 3.65 4.02 2yutA1 GLY 130 H -0.08 0.04 0.23 -0.55 8.43 8.08 2yutA1 GLY 130 HA2 -0.17 -0.04 0.30 -0.51 4.01 3.58 2yutA1 GLY 130 HA3 -0.43 0.26 0.75 -0.51 4.01 4.07 2yutA1 PHE 131 H -0.04 0.58 -0.15 -0.55 8.34 8.18 2yutA1 PHE 131 HA 0.01 0.22 1.13 -0.75 4.62 5.23 2yutA1 PHE 131 HB2 0.03 0.28 0.21 -0.04 3.15 3.63 2yutA1 PHE 131 HB3 0.05 -0.14 0.29 -0.04 3.06 3.22 2yutA1 PHE 131 HD2 -0.04 0.12 0.07 -0.04 7.28 7.39 2yutA1 PHE 131 HE2 -0.04 -0.01 -0.08 -0.04 7.38 7.21 2yutA1 PHE 131 HZ 0.02 0.03 -0.03 -0.04 7.32 7.30 2yutA1 ALA 132 H 0.06 0.11 -0.04 -0.55 8.40 7.99 2yutA1 ALA 132 HA 0.08 0.12 0.38 -0.75 4.34 4.16 2yutA1 ALA 132 HB3 0.03 0.01 0.06 -0.04 1.41 1.48 2yutA1 ALA 133 H 0.08 0.14 -0.16 -0.55 8.40 7.90 2yutA1 ALA 133 HA 0.02 0.07 0.37 -0.75 4.34 4.05 2yutA1 ALA 133 HB3 0.06 0.04 -0.11 -0.04 1.41 1.36 2yutA1 TYR 134 H 0.21 0.12 -0.18 -0.55 8.29 7.88 2yutA1 TYR 134 HA -0.16 0.05 0.39 -0.75 4.56 4.09 2yutA1 TYR 134 HB2 -0.03 -0.01 0.19 -0.04 3.06 3.17 2yutA1 TYR 134 HB3 -0.03 0.12 0.18 -0.04 2.98 3.20 2yutA1 TYR 134 HD2 -0.12 0.04 -0.02 -0.04 7.15 7.02 2yutA1 TYR 134 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.75 2yutA1 ALA 135 H 0.16 0.78 -0.06 -0.55 8.40 8.73 2yutA1 ALA 135 HA 0.02 -0.02 0.33 -0.75 4.34 3.92 2yutA1 ALA 135 HB3 0.10 0.05 -0.05 -0.04 1.41 1.47 2yutA1 ALA 136 H -0.01 0.68 -0.13 -0.55 8.40 8.39 2yutA1 ALA 136 HA -0.03 -0.01 0.43 -0.75 4.34 3.97 2yutA1 ALA 136 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 2yutA1 ALA 137 H -0.16 0.58 -0.05 -0.55 8.40 8.23 2yutA1 ALA 137 HA -0.12 -0.00 0.48 -0.75 4.34 3.94 2yutA1 ALA 137 HB3 -0.33 0.04 0.15 -0.04 1.41 1.22 2yutA1 LYS 138 H -0.36 0.54 -0.15 -0.55 8.42 7.89 2yutA1 LYS 138 HA -0.18 0.06 0.53 -0.75 4.32 3.99 2yutA1 LYS 138 HB2 -0.21 0.10 0.07 -0.04 1.87 1.79 2yutA1 LYS 138 HB3 -0.12 -0.12 -0.07 -0.04 1.79 1.44 2yutA1 LYS 138 HG2 -0.98 0.08 0.02 -0.04 1.46 0.54 2yutA1 LYS 138 HG3 -0.34 -0.02 -0.15 -0.04 1.46 0.91 2yutA1 LYS 138 HD2 -0.07 -0.07 0.11 -0.04 1.69 1.62 2yutA1 LYS 138 HD3 -0.21 -0.07 0.00 -0.04 1.68 1.36 2yutA1 LYS 138 HE2 -0.34 -0.11 0.00 -0.04 2.99 2.50 2yutA1 LYS 138 HE3 0.04 0.11 -0.05 -0.04 2.99 3.06 2yutA1 GLY 139 H -0.10 0.63 -0.08 -0.55 8.43 8.33 2yutA1 GLY 139 HA2 -0.03 -0.00 0.47 -0.51 4.01 3.94 2yutA1 GLY 139 HA3 -0.03 0.06 0.34 -0.51 4.01 3.87 2yutA1 ALA 140 H -0.07 0.59 -0.19 -0.55 8.40 8.18 2yutA1 ALA 140 HA -0.02 0.01 0.45 -0.75 4.34 4.03 2yutA1 ALA 140 HB3 -0.07 0.03 0.11 -0.04 1.41 1.44 2yutA1 LEU 141 H -0.07 0.50 -0.09 -0.55 8.37 8.16 2yutA1 LEU 141 HA -0.07 0.01 0.39 -0.75 4.35 3.93 2yutA1 LEU 141 HB2 -0.04 0.04 0.07 -0.04 1.64 1.67 2yutA1 LEU 141 HB3 -0.04 0.05 0.18 -0.04 1.64 1.80 2yutA1 LEU 141 HG -0.02 -0.05 -0.28 -0.04 1.64 1.24 2yutA1 LEU 141 HD13 -0.13 -0.00 0.06 -0.04 0.93 0.82 2yutA1 LEU 141 HD23 0.15 0.03 0.02 -0.04 0.89 1.05 2yutA1 GLU 142 H -0.04 0.58 -0.15 -0.55 8.60 8.45 2yutA1 GLU 142 HA -0.03 0.02 0.38 -0.75 4.29 3.90 2yutA1 GLU 142 HB2 -0.02 0.10 0.11 -0.04 2.09 2.23 2yutA1 GLU 142 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.93 2yutA1 GLU 142 HG2 -0.02 -0.08 0.03 -0.04 2.34 2.23 2yutA1 GLU 142 HG3 -0.03 0.39 0.16 -0.04 2.34 2.81 2yutA1 ALA 143 H -0.01 0.43 -0.23 -0.55 8.40 8.04 2yutA1 ALA 143 HA -0.02 0.01 0.46 -0.75 4.34 4.04 2yutA1 ALA 143 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 2yutA1 TYR 144 H 0.08 0.65 -0.11 -0.55 8.29 8.37 2yutA1 TYR 144 HA -0.08 -0.01 0.39 -0.75 4.56 4.10 2yutA1 TYR 144 HB2 -0.10 0.08 0.13 -0.04 3.06 3.13 2yutA1 TYR 144 HB3 -0.15 0.11 0.14 -0.04 2.98 3.04 2yutA1 TYR 144 HD2 -0.15 0.01 -0.08 -0.04 7.15 6.88 2yutA1 TYR 144 HE2 -0.10 0.01 -0.05 -0.04 6.85 6.67 2yutA1 LEU 145 H -0.02 0.54 -0.17 -0.55 8.37 8.16 2yutA1 LEU 145 HA -0.21 0.03 0.37 -0.75 4.35 3.79 2yutA1 LEU 145 HB2 -0.09 0.07 0.08 -0.04 1.64 1.65 2yutA1 LEU 145 HB3 -0.13 -0.03 -0.08 -0.04 1.64 1.36 2yutA1 LEU 145 HG -0.18 0.19 0.05 -0.04 1.64 1.66 2yutA1 LEU 145 HD13 -0.16 -0.03 -0.13 -0.04 0.93 0.57 2yutA1 LEU 145 HD23 -0.68 -0.01 -0.09 -0.04 0.89 0.07 2yutA1 GLU 146 H -0.07 0.52 -0.14 -0.55 8.60 8.36 2yutA1 GLU 146 HA -0.06 0.03 0.43 -0.75 4.29 3.93 2yutA1 GLU 146 HB2 -0.04 0.03 0.14 -0.04 2.09 2.18 2yutA1 GLU 146 HB3 -0.05 0.08 0.17 -0.04 1.99 2.15 2yutA1 GLU 146 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.25 2yutA1 GLU 146 HG3 -0.04 -0.01 -0.14 -0.04 2.34 2.11 2yutA1 ALA 147 H -0.12 0.47 -0.25 -0.55 8.40 7.95 2yutA1 ALA 147 HA -0.09 0.01 0.46 -0.75 4.34 3.97 2yutA1 ALA 147 HB3 -0.14 0.03 0.10 -0.04 1.41 1.36 2yutA1 ALA 148 H -0.25 0.47 -0.12 -0.55 8.40 7.95 2yutA1 ALA 148 HA -0.19 0.01 0.51 -0.75 4.34 3.92 2yutA1 ALA 148 HB3 -0.32 0.01 0.07 -0.04 1.41 1.13 2yutA1 ARG 149 H -0.12 0.34 -0.53 -0.55 8.46 7.60 2yutA1 ARG 149 HA -0.09 0.00 0.37 -0.75 4.34 3.87 2yutA1 ARG 149 HB2 -0.07 0.11 0.22 -0.04 1.90 2.12 2yutA1 ARG 149 HB3 -0.07 -0.00 0.16 -0.04 1.80 1.85 2yutA1 ARG 149 HG2 -0.05 -0.04 -0.09 -0.04 1.67 1.45 2yutA1 ARG 149 HG3 -0.05 -0.01 0.10 -0.04 1.67 1.66 2yutA1 ARG 149 HD2 -0.04 -0.01 0.05 -0.04 3.22 3.18 2yutA1 ARG 149 HD3 -0.03 -0.01 0.03 -0.04 3.22 3.18 2yutA1 LYS 150 H -0.08 0.24 -0.09 -0.55 8.42 7.94 2yutA1 LYS 150 HA -0.07 0.08 0.49 -0.75 4.32 4.06 2yutA1 LYS 150 HB2 -0.06 0.05 0.07 -0.04 1.87 1.89 2yutA1 LYS 150 HB3 -0.05 -0.00 0.05 -0.04 1.79 1.74 2yutA1 LYS 150 HG2 -0.05 0.01 0.04 -0.04 1.46 1.42 2yutA1 LYS 150 HG3 -0.05 0.02 0.07 -0.04 1.46 1.45 2yutA1 LYS 150 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 2yutA1 LYS 150 HD3 -0.04 0.02 0.04 -0.04 1.68 1.65 2yutA1 LYS 150 HE2 -0.04 0.01 0.01 -0.04 2.99 2.92 2yutA1 LYS 150 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 2yutA1 GLU 151 H -0.09 0.20 -0.27 -0.55 8.60 7.89 2yutA1 GLU 151 HA -0.06 0.02 0.44 -0.75 4.29 3.94 2yutA1 GLU 151 HB2 -0.10 0.18 0.18 -0.04 2.09 2.32 2yutA1 GLU 151 HB3 -0.06 0.00 0.00 -0.04 1.99 1.89 2yutA1 GLU 151 HG2 -0.06 -0.03 0.04 -0.04 2.34 2.24 2yutA1 GLU 151 HG3 -0.08 0.02 0.07 -0.04 2.34 2.31 2yutA1 LEU 152 H -0.10 0.55 -0.05 -0.55 8.37 8.22 2yutA1 LEU 152 HA -0.08 0.05 0.46 -0.75 4.35 4.04 2yutA1 LEU 152 HB2 -0.12 0.10 0.10 -0.04 1.64 1.68 2yutA1 LEU 152 HB3 -0.17 0.05 -0.10 -0.04 1.64 1.37 2yutA1 LEU 152 HG -0.08 -0.05 -0.10 -0.04 1.64 1.37 2yutA1 LEU 152 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.77 2yutA1 LEU 152 HD23 -0.07 0.04 -0.06 -0.04 0.89 0.76 2yutA1 LEU 153 H -0.12 0.42 -0.07 -0.55 8.37 8.06 2yutA1 LEU 153 HA -0.25 0.14 0.41 -0.75 4.35 3.89 2yutA1 LEU 153 HB2 -0.13 0.10 0.18 -0.04 1.64 1.75 2yutA1 LEU 153 HB3 -0.10 0.03 0.11 -0.04 1.64 1.65 2yutA1 LEU 153 HG -0.11 -0.03 -0.04 -0.04 1.64 1.41 2yutA1 LEU 153 HD13 -0.28 -0.01 -0.02 -0.04 0.93 0.58 2yutA1 LEU 153 HD23 -0.05 -0.02 -0.00 -0.04 0.89 0.77 2yutA1 ARG 154 H -0.08 0.38 -0.48 -0.55 8.46 7.72 2yutA1 ARG 154 HA -0.05 -0.00 0.43 -0.75 4.34 3.96 2yutA1 ARG 154 HB2 -0.05 0.28 0.13 -0.04 1.90 2.23 2yutA1 ARG 154 HB3 -0.04 -0.10 0.09 -0.04 1.80 1.72 2yutA1 ARG 154 HG2 -0.04 -0.12 0.07 -0.04 1.67 1.54 2yutA1 ARG 154 HG3 -0.05 0.37 0.18 -0.04 1.67 2.12 2yutA1 ARG 154 HD2 -0.04 0.04 0.13 -0.04 3.22 3.30 2yutA1 ARG 154 HD3 -0.03 -0.08 0.04 -0.04 3.22 3.10 2yutA1 GLU 155 H -0.07 0.43 -0.39 -0.55 8.60 8.02 2yutA1 GLU 155 HA -0.02 0.08 0.68 -0.75 4.29 4.28 2yutA1 GLU 155 HB2 -0.04 0.13 0.10 -0.04 2.09 2.23 2yutA1 GLU 155 HB3 0.02 -0.03 0.11 -0.04 1.99 2.05 2yutA1 GLU 155 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.25 2yutA1 GLU 155 HG3 -0.02 0.07 0.01 -0.04 2.34 2.36 2yutA1 GLY 156 H -0.11 0.45 -0.49 -0.55 8.43 7.74 2yutA1 GLY 156 HA2 -0.13 0.06 0.32 -0.51 4.01 3.75 2yutA1 GLY 156 HA3 -0.05 -0.02 0.59 -0.51 4.01 4.01 2yutA1 VAL 157 H -0.20 0.44 -0.09 -0.55 8.24 7.84 2yutA1 VAL 157 HA -0.19 0.31 0.86 -0.75 4.13 4.36 2yutA1 VAL 157 HB -0.28 -0.06 -0.09 -0.04 2.12 1.65 2yutA1 VAL 157 HG13 -0.75 -0.02 -0.40 -0.04 0.97 -0.24 2yutA1 VAL 157 HG23 -0.19 0.03 -0.30 -0.04 0.95 0.45 2yutA1 HIS 158 H 0.01 0.86 0.21 -0.55 8.41 8.94 2yutA1 HIS 158 HA -0.09 0.09 0.89 -0.75 4.63 4.77 2yutA1 HIS 158 HB2 -0.07 0.03 0.13 -0.04 3.26 3.31 2yutA1 HIS 158 HB3 -0.06 -0.01 -0.04 -0.04 3.20 3.05 2yutA1 HIS 158 HD2 -0.04 -0.05 -0.04 -0.04 6.97 6.79 2yutA1 HIS 158 HE1 -0.04 -0.02 -0.02 -0.04 7.75 7.63 2yutA1 LEU 159 H -0.04 0.17 0.15 -0.55 8.37 8.11 2yutA1 LEU 159 HA 0.03 0.18 0.76 -0.75 4.35 4.57 2yutA1 LEU 159 HB2 -0.04 -0.03 0.11 -0.04 1.64 1.64 2yutA1 LEU 159 HB3 0.02 -0.03 -0.05 -0.04 1.64 1.55 2yutA1 LEU 159 HG -0.09 0.04 -0.09 -0.04 1.64 1.46 2yutA1 LEU 159 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.61 2yutA1 LEU 159 HD23 0.05 0.01 -0.12 -0.04 0.89 0.78 2yutA1 VAL 160 H 0.04 0.73 0.35 -0.55 8.24 8.81 2yutA1 VAL 160 HA -0.01 0.16 0.93 -0.75 4.13 4.46 2yutA1 VAL 160 HB -0.07 -0.07 0.04 -0.04 2.12 1.98 2yutA1 VAL 160 HG13 -0.04 -0.00 -0.20 -0.04 0.97 0.69 2yutA1 VAL 160 HG23 -0.02 0.04 -0.23 -0.04 0.95 0.70 2yutA1 LEU 161 H -0.02 0.22 0.11 -0.55 8.37 8.13 2yutA1 LEU 161 HA -0.02 0.15 0.88 -0.75 4.35 4.60 2yutA1 LEU 161 HB2 -0.02 0.02 -0.03 -0.04 1.64 1.57 2yutA1 LEU 161 HB3 -0.03 0.00 0.12 -0.04 1.64 1.69 2yutA1 LEU 161 HG -0.03 -0.00 -0.04 -0.04 1.64 1.53 2yutA1 LEU 161 HD13 -0.05 -0.01 -0.38 -0.04 0.93 0.44 2yutA1 LEU 161 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.73 2yutA1 VAL 162 H -0.16 0.68 0.34 -0.55 8.24 8.55 2yutA1 VAL 162 HA -0.05 0.22 0.95 -0.75 4.13 4.50 2yutA1 VAL 162 HB -0.35 0.01 0.08 -0.04 2.12 1.81 2yutA1 VAL 162 HG13 0.18 -0.02 -0.27 -0.04 0.97 0.81 2yutA1 VAL 162 HG23 -0.17 0.03 -0.17 -0.04 0.95 0.60 2yutA1 ARG 163 H -0.07 0.30 0.07 -0.55 8.46 8.20 2yutA1 ARG 163 HA -0.17 0.09 0.71 -0.75 4.34 4.21 2yutA1 ARG 163 HB2 -0.39 0.05 0.07 -0.04 1.90 1.59 2yutA1 ARG 163 HB3 -1.39 -0.03 -0.12 -0.04 1.80 0.21 2yutA1 ARG 163 HG2 -0.28 -0.10 -0.27 -0.04 1.67 0.98 2yutA1 ARG 163 HG3 -0.17 0.01 -0.34 -0.04 1.67 1.13 2yutA1 ARG 163 HD2 -0.15 0.05 -0.07 -0.04 3.22 3.00 2yutA1 ARG 163 HD3 -0.40 -0.07 -0.15 -0.04 3.22 2.55 2yutA1 LEU 164 H 0.03 0.20 -0.02 -0.55 8.37 8.03 2yutA1 LEU 164 HA 0.13 0.22 0.85 -0.75 4.35 4.79 2yutA1 LEU 164 HB2 0.14 -0.03 -0.00 -0.04 1.64 1.71 2yutA1 LEU 164 HB3 0.13 0.12 -0.03 -0.04 1.64 1.82 2yutA1 LEU 164 HG 0.31 -0.06 -0.28 -0.04 1.64 1.57 2yutA1 LEU 164 HD13 0.13 -0.01 -0.12 -0.04 0.93 0.88 2yutA1 LEU 164 HD23 0.17 0.02 -0.10 -0.04 0.89 0.94 2yutA1 PRO 165 HA 0.15 0.05 0.49 -0.51 4.44 4.62 2yutA1 PRO 165 HB2 0.06 0.02 0.13 -0.04 2.28 2.44 2yutA1 PRO 165 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2yutA1 PRO 165 HG2 0.08 0.09 -0.11 -0.04 2.03 2.05 2yutA1 PRO 165 HG3 0.06 0.05 0.04 -0.04 2.03 2.14 2yutA1 PRO 165 HD2 0.12 0.05 0.16 -0.04 3.68 3.97 2yutA1 PRO 165 HD3 0.18 0.19 0.14 -0.04 3.65 4.12 2yutA1 ALA 166 H 0.15 0.10 0.09 -0.55 8.40 8.19 2yutA1 ALA 166 HA 0.35 0.05 0.36 -0.75 4.34 4.34 2yutA1 ALA 166 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 2yutA1 VAL 167 H 0.33 0.19 0.17 -0.55 8.24 8.38 2yutA1 VAL 167 HA 0.03 0.19 0.75 -0.75 4.13 4.35 2yutA1 VAL 167 HB 0.13 -0.10 -0.03 -0.04 2.12 2.08 2yutA1 VAL 167 HG13 0.02 0.00 -0.35 -0.04 0.97 0.61 2yutA1 VAL 167 HG23 0.08 0.08 -0.24 -0.04 0.95 0.83 2yutA1 ALA 168 H -0.02 0.83 0.01 -0.55 8.40 8.67 2yutA1 ALA 168 HA -0.09 0.04 0.55 -0.75 4.34 4.08 2yutA1 ALA 168 HB3 -0.06 0.02 0.07 -0.04 1.41 1.40 2yutA1 THR 169 H 0.23 0.32 0.35 -0.55 8.28 8.64 2yutA1 THR 169 HA 0.06 0.26 0.83 -0.75 4.39 4.78 2yutA1 THR 169 HB 0.05 -0.18 0.25 -0.04 4.32 4.40 2yutA1 THR 169 HG23 0.05 0.04 -0.33 -0.04 1.22 0.94 2yutA1 GLY 170 H 0.05 0.17 0.19 -0.55 8.43 8.30 2yutA1 GLY 170 HA2 0.08 0.15 0.41 -0.51 4.01 4.15 2yutA1 GLY 170 HA3 0.05 0.10 0.38 -0.51 4.01 4.02 2yutA1 LEU 171 H 0.09 -0.01 -0.48 -0.55 8.37 7.42 2yutA1 LEU 171 HA -0.04 0.07 0.37 -0.75 4.35 3.99 2yutA1 LEU 171 HB2 -0.04 -0.05 0.02 -0.04 1.64 1.54 2yutA1 LEU 171 HB3 -0.07 0.04 -0.00 -0.04 1.64 1.56 2yutA1 LEU 171 HG -0.46 0.02 -0.25 -0.04 1.64 0.91 2yutA1 LEU 171 HD13 -0.05 0.01 -0.23 -0.04 0.93 0.62 2yutA1 LEU 171 HD23 -0.23 0.03 -0.11 -0.04 0.89 0.53 2yutA1 TRP 172 H 0.35 0.30 -0.26 -0.55 7.97 7.81 2yutA1 TRP 172 HA -0.02 0.13 0.42 -0.75 4.62 4.40 2yutA1 TRP 172 HB2 -0.01 0.08 -0.11 -0.04 3.23 3.14 2yutA1 TRP 172 HB3 -0.00 0.12 -0.40 -0.04 3.23 2.91 2yutA1 TRP 172 HD1 -0.02 -0.08 0.12 -0.04 7.22 7.19 2yutA1 TRP 172 HE1 -0.03 -0.03 0.09 -0.04 10.20 10.18 2yutA1 TRP 172 HE3 0.00 0.11 -0.10 -0.04 7.59 7.55 2yutA1 TRP 172 HZ2 -0.04 -0.05 -0.00 -0.04 7.44 7.30 2yutA1 TRP 172 HZ3 0.01 0.05 -0.02 -0.04 7.13 7.12 2yutA1 TRP 172 HH2 -0.07 0.03 -0.02 -0.04 7.19 7.09 2yutA1 ALA 173 H 0.11 0.53 -0.50 -0.55 8.40 7.98 2yutA1 ALA 173 HA 0.10 0.01 0.35 -0.75 4.34 4.04 2yutA1 ALA 173 HB3 0.05 0.00 0.14 -0.04 1.41 1.56 2yutA1 PRO 174 HA 0.04 0.10 0.50 -0.51 4.44 4.58 2yutA1 PRO 174 HB2 0.03 -0.00 0.10 -0.04 2.28 2.36 2yutA1 PRO 174 HB3 0.02 -0.01 0.13 -0.04 2.02 2.13 2yutA1 PRO 174 HG2 -0.01 0.01 -0.17 -0.04 2.03 1.82 2yutA1 PRO 174 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 2yutA1 PRO 174 HD2 0.01 0.22 -0.12 -0.04 3.68 3.76 2yutA1 PRO 174 HD3 0.02 0.07 0.13 -0.04 3.65 3.83 2yutA1 LEU 175 H 0.11 0.31 -0.75 -0.55 8.37 7.50 2yutA1 LEU 175 HA 0.12 0.14 0.80 -0.75 4.35 4.65 2yutA1 LEU 175 HB2 0.31 0.06 -0.00 -0.04 1.64 1.96 2yutA1 LEU 175 HB3 0.31 0.01 0.09 -0.04 1.64 2.01 2yutA1 LEU 175 HG -0.04 -0.04 -0.24 -0.04 1.64 1.28 2yutA1 LEU 175 HD13 -0.55 -0.02 -0.09 -0.04 0.93 0.23 2yutA1 LEU 175 HD23 0.22 0.01 -0.22 -0.04 0.89 0.85 2yutA1 GLY 176 H 0.11 0.34 -0.12 -0.55 8.43 8.21 2yutA1 GLY 176 HA2 0.07 -0.03 0.30 -0.51 4.01 3.84 2yutA1 GLY 176 HA3 0.09 0.11 0.68 -0.51 4.01 4.38 2yutA1 GLY 177 H 0.20 0.48 -0.07 -0.55 8.43 8.50 2yutA1 GLY 177 HA2 0.11 -0.10 0.18 -0.51 4.01 3.69 2yutA1 GLY 177 HA3 0.03 0.19 0.71 -0.51 4.01 4.44 2yutA1 PRO 178 HA -1.59 0.05 0.41 -0.51 4.44 2.80 2yutA1 PRO 178 HB2 -0.32 0.08 -0.03 -0.04 2.28 1.96 2yutA1 PRO 178 HB3 -0.66 -0.00 -0.04 -0.04 2.02 1.28 2yutA1 PRO 178 HG2 -0.10 -0.02 0.05 -0.04 2.03 1.93 2yutA1 PRO 178 HG3 -0.08 -0.01 0.15 -0.04 2.03 2.04 2yutA1 PRO 178 HD2 -0.08 0.14 0.13 -0.04 3.68 3.83 2yutA1 PRO 178 HD3 0.04 0.04 0.12 -0.04 3.65 3.81 2yutA1 PRO 179 HA -0.24 0.13 0.46 -0.51 4.44 4.28 2yutA1 PRO 179 HB2 -0.18 0.07 0.06 -0.04 2.28 2.18 2yutA1 PRO 179 HB3 -0.27 0.06 0.09 -0.04 2.02 1.86 2yutA1 PRO 179 HG2 -0.41 0.01 -0.12 -0.04 2.03 1.47 2yutA1 PRO 179 HG3 -0.46 0.02 0.02 -0.04 2.03 1.56 2yutA1 PRO 179 HD2 -1.78 -0.02 0.12 -0.04 3.68 1.96 2yutA1 PRO 179 HD3 -2.79 0.18 0.13 -0.04 3.65 1.12 2yutA1 LYS 180 H -0.11 0.10 0.12 -0.55 8.42 7.98 2yutA1 LYS 180 HA -0.09 0.05 0.42 -0.75 4.32 3.94 2yutA1 LYS 180 HB2 -0.06 0.02 0.14 -0.04 1.87 1.93 2yutA1 LYS 180 HB3 -0.05 0.01 0.06 -0.04 1.79 1.76 2yutA1 LYS 180 HG2 -0.04 0.01 -0.04 -0.04 1.46 1.34 2yutA1 LYS 180 HG3 -0.05 0.00 0.06 -0.04 1.46 1.44 2yutA1 LYS 180 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 2yutA1 LYS 180 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 2yutA1 LYS 180 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 2yutA1 LYS 180 HE3 -0.03 0.00 0.00 -0.04 2.99 2.93 2yutA1 GLY 181 H -0.07 0.13 0.14 -0.55 8.43 8.08 2yutA1 GLY 181 HA2 -0.04 0.00 0.28 -0.51 4.01 3.74 2yutA1 GLY 181 HA3 -0.04 0.08 0.40 -0.51 4.01 3.95 2yutA1 ALA 182 H -0.13 0.26 -0.35 -0.55 8.40 7.63 2yutA1 ALA 182 HA -0.07 0.12 0.26 -0.75 4.34 3.89 2yutA1 ALA 182 HB3 -0.22 -0.04 -0.27 -0.04 1.41 0.84 2yutA1 LEU 183 H -0.01 0.51 0.25 -0.55 8.37 8.58 2yutA1 LEU 183 HA -0.02 0.07 0.39 -0.75 4.35 4.04 2yutA1 LEU 183 HB2 0.01 -0.04 0.01 -0.04 1.64 1.58 2yutA1 LEU 183 HB3 -0.00 -0.07 0.08 -0.04 1.64 1.61 2yutA1 LEU 183 HG 0.02 0.12 0.09 -0.04 1.64 1.83 2yutA1 LEU 183 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.86 2yutA1 LEU 183 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2yutA1 SER 184 H -0.02 0.11 0.19 -0.55 8.46 8.20 2yutA1 SER 184 HA -0.02 0.22 0.61 -0.75 4.49 4.54 2yutA1 SER 184 HB2 -0.03 0.04 0.14 -0.04 3.95 4.06 2yutA1 SER 184 HB3 -0.02 0.12 0.15 -0.04 3.93 4.13 2yutA1 PRO 185 HA -0.04 0.05 0.35 -0.51 4.44 4.30 2yutA1 PRO 185 HB2 -0.04 0.17 -0.10 -0.04 2.28 2.26 2yutA1 PRO 185 HB3 -0.01 -0.09 -0.16 -0.04 2.02 1.72 2yutA1 PRO 185 HG2 -0.03 -0.00 0.11 -0.04 2.03 2.07 2yutA1 PRO 185 HG3 -0.01 0.07 0.10 -0.04 2.03 2.16 2yutA1 PRO 185 HD2 -0.02 0.08 0.29 -0.04 3.68 4.00 2yutA1 PRO 185 HD3 -0.01 0.37 0.21 -0.04 3.65 4.18 2yutA1 GLU 186 H -0.05 0.14 -0.22 -0.55 8.60 7.93 2yutA1 GLU 186 HA -0.11 0.11 0.35 -0.75 4.29 3.89 2yutA1 GLU 186 HB2 -0.04 -0.06 0.04 -0.04 2.09 1.99 2yutA1 GLU 186 HB3 -0.05 0.09 -0.03 -0.04 1.99 1.96 2yutA1 GLU 186 HG2 -0.03 0.08 0.01 -0.04 2.34 2.35 2yutA1 GLU 186 HG3 -0.05 0.05 0.03 -0.04 2.34 2.33 2yutA1 GLU 187 H -0.04 0.10 -0.28 -0.55 8.60 7.82 2yutA1 GLU 187 HA -0.04 0.11 0.44 -0.75 4.29 4.04 2yutA1 GLU 187 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.10 2yutA1 GLU 187 HB3 -0.02 0.05 0.12 -0.04 1.99 2.10 2yutA1 GLU 187 HG2 -0.01 0.00 0.00 -0.04 2.34 2.30 2yutA1 GLU 187 HG3 -0.01 0.02 -0.13 -0.04 2.34 2.18 2yutA1 ALA 188 H -0.04 0.38 -0.19 -0.55 8.40 8.00 2yutA1 ALA 188 HA 0.01 0.06 0.39 -0.75 4.34 4.05 2yutA1 ALA 188 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 2yutA1 ALA 189 H -0.21 0.52 -0.17 -0.55 8.40 7.99 2yutA1 ALA 189 HA -0.65 0.01 0.36 -0.75 4.34 3.31 2yutA1 ALA 189 HB3 -0.77 0.03 -0.04 -0.04 1.41 0.59 2yutA1 ARG 190 H -0.12 0.42 -0.26 -0.55 8.46 7.95 2yutA1 ARG 190 HA -0.05 0.06 0.37 -0.75 4.34 3.97 2yutA1 ARG 190 HB2 -0.06 0.04 0.11 -0.04 1.90 1.96 2yutA1 ARG 190 HB3 -0.04 0.05 0.17 -0.04 1.80 1.95 2yutA1 ARG 190 HG2 -0.01 -0.00 -0.24 -0.04 1.67 1.38 2yutA1 ARG 190 HG3 -0.03 0.01 0.01 -0.04 1.67 1.62 2yutA1 ARG 190 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.13 2yutA1 ARG 190 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2yutA1 LYS 191 H -0.01 0.54 -0.14 -0.55 8.42 8.26 2yutA1 LYS 191 HA 0.03 0.03 0.41 -0.75 4.32 4.04 2yutA1 LYS 191 HB2 0.04 0.08 0.14 -0.04 1.87 2.09 2yutA1 LYS 191 HB3 0.05 -0.02 0.00 -0.04 1.79 1.78 2yutA1 LYS 191 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 2yutA1 LYS 191 HG3 0.01 0.13 0.07 -0.04 1.46 1.62 2yutA1 LYS 191 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.61 2yutA1 LYS 191 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 2yutA1 LYS 191 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2yutA1 LYS 191 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.90 2yutA1 VAL 192 H 0.07 0.50 -0.21 -0.55 8.24 8.05 2yutA1 VAL 192 HA 0.12 0.03 0.39 -0.75 4.13 3.91 2yutA1 VAL 192 HB 0.36 0.06 0.13 -0.04 2.12 2.63 2yutA1 VAL 192 HG13 0.25 -0.01 -0.19 -0.04 0.97 0.98 2yutA1 VAL 192 HG23 0.33 0.05 -0.04 -0.04 0.95 1.24 2yutA1 LEU 193 H 0.12 0.68 -0.05 -0.55 8.37 8.57 2yutA1 LEU 193 HA 0.14 0.01 0.33 -0.75 4.35 4.08 2yutA1 LEU 193 HB2 0.05 0.09 0.12 -0.04 1.64 1.86 2yutA1 LEU 193 HB3 0.07 -0.02 0.00 -0.04 1.64 1.65 2yutA1 LEU 193 HG 0.21 0.08 0.05 -0.04 1.64 1.94 2yutA1 LEU 193 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.85 2yutA1 LEU 193 HD23 0.22 -0.01 -0.05 -0.04 0.89 1.00 2yutA1 GLU 194 H 0.06 0.42 -0.44 -0.55 8.60 8.10 2yutA1 GLU 194 HA 0.11 -0.01 0.47 -0.75 4.29 4.10 2yutA1 GLU 194 HB2 0.04 0.09 0.10 -0.04 2.09 2.27 2yutA1 GLU 194 HB3 0.06 0.07 0.12 -0.04 1.99 2.20 2yutA1 GLU 194 HG2 0.08 0.02 -0.10 -0.04 2.34 2.30 2yutA1 GLU 194 HG3 0.08 -0.03 0.04 -0.04 2.34 2.39 2yutA1 GLY 195 H 0.08 0.56 -0.06 -0.55 8.43 8.46 2yutA1 GLY 195 HA2 0.05 -0.05 0.39 -0.51 4.01 3.89 2yutA1 GLY 195 HA3 0.05 -0.07 0.33 -0.51 4.01 3.82 2yutA1 LEU 196 H 0.09 0.24 -0.51 -0.55 8.37 7.64 2yutA1 LEU 196 HA 0.02 0.03 0.53 -0.75 4.35 4.17 2yutA1 LEU 196 HB2 0.08 0.10 0.10 -0.04 1.64 1.89 2yutA1 LEU 196 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.54 2yutA1 LEU 196 HG 0.05 0.09 -0.10 -0.04 1.64 1.64 2yutA1 LEU 196 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 2yutA1 LEU 196 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.73 2yutA1 PHE 197 H 0.21 0.39 -0.02 -0.55 8.34 8.38 2yutA1 PHE 197 HA 0.00 0.00 0.19 -0.75 4.62 4.06 2yutA1 PHE 197 HB2 0.02 0.01 0.12 -0.04 3.15 3.25 2yutA1 PHE 197 HB3 0.01 0.11 0.12 -0.04 3.06 3.27 2yutA1 PHE 197 HD2 0.01 0.02 0.03 -0.04 7.28 7.30 2yutA1 PHE 197 HE2 0.01 -0.04 0.01 -0.04 7.38 7.32 2yutA1 PHE 197 HZ 0.01 -0.05 0.01 -0.04 7.32 7.25 2yutA1 PRO 200 HA -0.14 -0.13 0.25 -0.51 4.44 3.91 2yutA1 VAL 201 H -0.10 0.12 0.11 -0.55 8.24 7.82 2yutA1 VAL 201 HA -0.06 0.25 0.93 -0.75 4.13 4.50 2yutA1 VAL 201 HB -0.05 -0.06 0.04 -0.04 2.12 2.01 2yutA1 VAL 201 HG13 -0.02 0.05 -0.04 -0.04 0.97 0.91 2yutA1 VAL 201 HG23 -0.09 0.01 -0.10 -0.04 0.95 0.73 2yutA1 PRO 202 HA -0.02 -0.04 0.44 -0.51 4.44 4.31 2yutA1 PRO 202 HB2 -0.01 0.02 -0.12 -0.04 2.28 2.13 2yutA1 PRO 202 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 2yutA1 PRO 202 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 2yutA1 PRO 202 HG3 -0.01 0.05 0.04 -0.04 2.03 2.06 2yutA1 PRO 202 HD2 -0.03 0.12 0.21 -0.04 3.68 3.94 2yutA1 PRO 202 HD3 -0.03 0.17 0.16 -0.04 3.65 3.91 2yutA1 ALA 203 H -0.01 0.06 0.21 -0.55 8.40 8.11 2yutA1 ALA 203 HA -0.01 0.17 0.61 -0.75 4.34 4.36 2yutA1 ALA 203 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.46 2yutA1 LEU 204 H -0.01 0.09 0.01 -0.55 8.37 7.92 2yutA1 LEU 204 HA -0.00 0.20 0.88 -0.75 4.35 4.68 2yutA1 LEU 204 HB2 -0.00 0.04 -0.11 -0.04 1.64 1.52 2yutA1 LEU 204 HB3 -0.00 -0.04 0.08 -0.04 1.64 1.63 2yutA1 LEU 204 HG -0.00 -0.04 -0.38 -0.04 1.64 1.17 2yutA1 LEU 204 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 2yutA1 LEU 204 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.79 2yutA1 LEU 205 H -0.00 0.26 0.04 -0.55 8.37 8.11 2yutA1 LEU 205 HA -0.00 0.18 0.88 -0.75 4.35 4.65 2yutA1 LEU 205 HB2 -0.00 -0.01 0.11 -0.04 1.64 1.71 2yutA1 LEU 205 HB3 -0.00 0.01 -0.06 -0.04 1.64 1.55 2yutA1 LEU 205 HG -0.00 0.02 -0.27 -0.04 1.64 1.35 2yutA1 LEU 205 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 2yutA1 LEU 205 HD23 -0.01 0.04 -0.06 -0.04 0.89 0.82 2yutA1 GLU 206 H -0.00 0.26 0.01 -0.55 8.60 8.32 2yutA1 GLU 206 HA -0.00 0.12 0.87 -0.75 4.29 4.52 2yutA1 GLU 206 HB2 -0.00 0.03 0.15 -0.04 2.09 2.23 2yutA1 GLU 206 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 2yutA1 GLU 206 HG2 -0.00 0.04 -0.14 -0.04 2.34 2.20 2yutA1 GLU 206 HG3 -0.00 -0.02 -0.23 -0.04 2.34 2.05 2yutA1 VAL 207 H 0.00 0.20 -0.02 -0.55 8.24 7.88 2yutA1 VAL 207 HA -0.00 0.18 0.39 -0.75 4.13 3.95 2yutA1 VAL 207 HB 0.00 0.01 0.07 -0.04 2.12 2.16 2yutA1 VAL 207 HG13 0.00 0.01 0.03 -0.04 0.97 0.96 2yutA1 VAL 207 HG23 0.00 0.03 -0.09 -0.04 0.95 0.84